{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T09:51:59Z","timestamp":1768902719391,"version":"3.49.0"},"reference-count":73,"publisher":"Wiley","issue":"24","license":[{"start":{"date-parts":[[2010,5,12]],"date-time":"2010-05-12T00:00:00Z","timestamp":1273622400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2010,6,25]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> was synthesized in a multi\u2010anvil apparatus starting from Be<jats:sub>3<\/jats:sub>N<jats:sub>2<\/jats:sub> and P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub> at 5\u2005GPa and 1500\u2009\u00b0C. The compound crystallizes in the phenakite structure type (space group <jats:italic>R<\/jats:italic><jats:styled-content>$\\bar 3$<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/tex2gif-ueqn-1.gif\" xlink:title=\"equation image\"\/><\/jats:styled-content>, no.\u2005148) with <jats:italic>a<\/jats:italic>=1269.45(2)\u2005pm, <jats:italic>c<\/jats:italic>=834.86(2)\u2005pm, <jats:italic>V<\/jats:italic>=1165.13(4)\u00d710<jats:sup>6<\/jats:sup>\u2005pm\u00b3 and <jats:italic>Z<\/jats:italic>=18. As isostructural and isovalence\u2010electronic \u03b1\u2010Si<jats:sub>3<\/jats:sub>N<jats:sub>4<\/jats:sub> transforms into \u03b2\u2010Si<jats:sub>3<\/jats:sub>N<jats:sub>4<\/jats:sub> at high pressure and temperature, we studied the phase transition of BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> into the spinel structure type by using density functional theory calculations. The predicted transition pressure of 24\u2005GPa is within the reach of today\u2019s state of the art high\u2010pressure experimental setups. Calculations of inverse spinel\u2010type BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> revealed this polymorph to be always higher in enthalpy than either phenakite\u2010type or spinel\u2010type BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>. The predicted bulk modulus of spinel\u2010type BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> is in the range of corundum and \u03b3\u2010Si<jats:sub>3<\/jats:sub>N<jats:sub>4<\/jats:sub> and about 40\u2005GPa higher than that of phenakite\u2010type BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>. This finding implies an increase in hardness in analogy to that occurring for the \u03b2\u2010 to \u03b3\u2010Si<jats:sub>3<\/jats:sub>N<jats:sub>4<\/jats:sub> transition. In hypothetical spinel\u2010type BeP<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> the coordination number of phosphorus is increased from 4 to 6. So far only coordination numbers up to 5 have been experimentally realized (\u03b3\u2010P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub>), though a sixfold coordination for P has been predicted for hypothetic \u03b4\u2010P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub>. We believe, our findings provide a strong incentive for further high\u2010pressure experiments in the quest for novel hard materials with yet unprecedented structural motives.<\/jats:p>","DOI":"10.1002\/chem.201000153","type":"journal-article","created":{"date-parts":[[2010,5,12]],"date-time":"2010-05-12T01:51:52Z","timestamp":1273629112000},"page":"7208-7214","source":"Crossref","is-referenced-by-count":41,"title":["Phenakite\u2010Type BeP<sub>2<\/sub>N<sub>4<\/sub>\u2014A Possible Precursor for a New Hard Spinel\u2010Type Material"],"prefix":"10.1002","volume":"16","author":[{"given":"Florian\u2005J.","family":"Pucher","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.\u2005Rebecca","family":"R\u00f6mer","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Friedrich\u2005W.","family":"Karau","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wolfgang","family":"Schnick","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2010,6,21]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.104192"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.348972"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1049\/el:19850488"},{"key":"e_1_2_6_4_2","unstructured":"J.\u2005A.Graves U.S. Patent 3475072 1969."},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/app.1987.070340235"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/jlac.18621230212"},{"key":"e_1_2_6_7_2","unstructured":"\u00a0"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19971091714"},{"key":"e_1_2_6_8_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199718731"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3749(199804)624:4<620::AID-ZAAC620>3.0.CO;2-K"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3757(20010716)113:14<2713::AID-ANGE2713>3.0.CO;2-V"},{"key":"e_1_2_6_10_3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010716)40:14<2643::AID-ANIE2643>3.0.CO;2-T"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3749(200207)628:7<1465::AID-ZAAC1465>3.0.CO;2-Y"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20020802)8:15<3530::AID-CHEM3530>3.0.CO;2-6"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jssc.2004.10.034"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200600551"},{"key":"e_1_2_6_14_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200600551"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3765(19990903)5:9<2548::AID-CHEM2548>3.0.CO;2-W"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200700216"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.200500362"},{"key":"e_1_2_6_18_2","unstructured":"F. Karau Dissertation Ludwig\u2010Maximilians\u2010Universit\u00e4t M\u00fcnchen (Germany) 2007."},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1038\/22493"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-4095(200006)12:12<883::AID-ADMA883>3.0.CO;2-C"},{"key":"e_1_2_6_21_2","first-page":"518","volume-title":"Materials Science and Technology, Vol.\u200511","author":"Komeya K.","year":"1994"},{"key":"e_1_2_6_22_2","first-page":"652","volume-title":"Chalcedon in R\u00f6mpps Lexikon Chemie, Vol.\u20051","year":"1996"},{"key":"e_1_2_6_22_3","first-page":"12","volume-title":"Hardness of Materials and Minerals in Handbook of Chemistry and Physics","year":"2007"},{"key":"e_1_2_6_23_2","unstructured":"TREOR90 P.\u2010E. Werner University of Stockholm Stockholm 1990."},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1524\/zkri.1964.120.4-5.375"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889885010512"},{"key":"e_1_2_6_26_2","unstructured":"STOE WinXPOW v. 1.2 STOE & Cie GmbH Darmstadt 2001."},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1927.0013"},{"key":"e_1_2_6_27_3","doi-asserted-by":"publisher","DOI":"10.1524\/zkri.1989.187.1-2.139"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-50076-3"},{"key":"e_1_2_6_29_2","doi-asserted-by":"publisher","DOI":"10.1524\/zkri.1989.187.1-2.139"},{"key":"e_1_2_6_30_2","doi-asserted-by":"publisher","DOI":"10.1038\/180332a0"},{"key":"e_1_2_6_31_2","doi-asserted-by":"publisher","DOI":"10.1515\/znb-2003-0124"},{"key":"e_1_2_6_32_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739476001551"},{"key":"e_1_2_6_33_2","doi-asserted-by":"publisher","DOI":"10.1080\/08893118708081679"},{"key":"e_1_2_6_34_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-322-91187-2"},{"key":"e_1_2_6_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00212a022"},{"key":"e_1_2_6_35_3","doi-asserted-by":"publisher","DOI":"10.1021\/ic00303a003"},{"key":"e_1_2_6_35_4","doi-asserted-by":"publisher","DOI":"10.1021\/ic950889y"},{"key":"e_1_2_6_35_5","doi-asserted-by":"publisher","DOI":"10.1021\/ic00111a007"},{"key":"e_1_2_6_35_6","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19915980133"},{"key":"e_1_2_6_36_2","doi-asserted-by":"publisher","DOI":"10.1016\/0254-0584(95)01607-V"},{"key":"e_1_2_6_37_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.71.052103"},{"key":"e_1_2_6_38_2","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/14\/44\/416"},{"key":"e_1_2_6_39_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1151-2916.2002.tb00044.x"},{"key":"e_1_2_6_40_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.65.161202"},{"key":"e_1_2_6_41_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.200300122"},{"key":"e_1_2_6_42_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1473691"},{"key":"e_1_2_6_43_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3765(19991001)5:10<3076::AID-CHEM3076>3.0.CO;2-D"},{"key":"e_1_2_6_44_2","doi-asserted-by":"publisher","DOI":"10.1021\/cm051224p"},{"key":"e_1_2_6_45_2","volume-title":"Handbuch der Pr\u00e4parativen Anorganischen Chemie","author":"Brauer G.","year":"1975"},{"key":"e_1_2_6_46_2","unstructured":"J. L\u00fccke Dissertation Rheinische Friedrich\u2010Wilhelms\u2010Universit\u00e4t Bonn (Germany) 1994."},{"key":"e_1_2_6_47_2","volume-title":"Toxikologisch\u2010arbeitsmedizinische Begr\u00fcndungen von MAK\u2010Werten","author":"Kampen V. van","year":"2003"},{"key":"e_1_2_6_48_2","unstructured":"GSAS General Structure Analysis System R.\u2005B. von\u2005Dreele A.\u2005C. Larson Los Alamos National Laboratory Los Alamos 2000."},{"key":"e_1_2_6_49_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"e_1_2_6_50_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.47.558"},{"key":"e_1_2_6_50_3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.49.14251"},{"key":"e_1_2_6_51_2","doi-asserted-by":"publisher","DOI":"10.1016\/0927-0256(96)00008-0"},{"key":"e_1_2_6_52_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"e_1_2_6_53_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.23.5048"},{"key":"e_1_2_6_54_2","volume-title":"Electronic Structures of Solids \u201891","author":"Perdew J. P.","year":"1991"},{"key":"e_1_2_6_55_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.46.6671"},{"key":"e_1_2_6_56_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_6_57_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_6_58_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.13.5188"},{"key":"e_1_2_6_59_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.30.9.244"},{"key":"e_1_2_6_60_2","doi-asserted-by":"publisher","DOI":"10.1029\/JZ057i002p00227"},{"key":"e_1_2_6_61_2","unstructured":"\u00a0"},{"key":"e_1_2_6_62_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.35.1945"},{"key":"e_1_2_6_63_2","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/1\/11\/002"}],"container-title":["Chemistry \u2013 A European Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fchem.201000153","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.201000153","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T20:21:53Z","timestamp":1760300513000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/chem.201000153"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,6,21]]},"references-count":73,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2010,6,25]]}},"alternative-id":["10.1002\/chem.201000153"],"URL":"https:\/\/doi.org\/10.1002\/chem.201000153","archive":["Portico"],"relation":{},"ISSN":["0947-6539","1521-3765"],"issn-type":[{"value":"0947-6539","type":"print"},{"value":"1521-3765","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,6,21]]}}}