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Their binary parent compound P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub>, a polymeric network of corner\u2010 and edge\u2010sharing PN<jats:sub>4<\/jats:sub> tetrahedra with N and N sites, is a particularly interesting example. We present a study of the band gap and electronic structure of \u03b1\u2010P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub> by using soft X\u2010ray spectroscopy measurements and DFT calculations. The band gap, which is crucial for all applications, is measured to be 5.87\u00b10.20\u2005eV. This agrees well with the calculated, indirect band gap of 5.21\u2005eV. The density of states are found to show dramatic variation between the nonequivalent N sites and a high degree of covalency. Coupled to these results is what is, to our knowledge, the largest core hole shift reported to date for a soft X\u2010ray absorption spectrum. We propose an intuitive bonding scheme for \u03b1\u2010P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub> that explains the observed band gap and unique density of states, while providing a framework for predicting these properties in known and yet to be discovered PN compounds. We briefly consider the implications of these results for new low\u2010dimensional P and PN materials, which alongside graphene, could become important materials for nanoelectronics.<\/jats:p>","DOI":"10.1002\/chem.201601149","type":"journal-article","created":{"date-parts":[[2016,6,6]],"date-time":"2016-06-06T13:48:49Z","timestamp":1465220929000},"page":"10475-10483","source":"Crossref","is-referenced-by-count":29,"title":["Experiment\u2010Driven Modeling of Crystalline Phosphorus Nitride P<sub>3<\/sub>N<sub>5<\/sub>: Wide\u2010Ranging Implications from a Unique Structure"],"prefix":"10.1002","volume":"22","author":[{"given":"Thomas M.","family":"Tolhurst","sequence":"first","affiliation":[{"name":"Department of Physics and Engineering Physics University of Saskatchewan  116 Science Place Saskatoon Saskatchewan S7N 5E2 Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cordula","family":"Braun","sequence":"additional","affiliation":[{"name":"Karlsruher Institut f\u00fcr Technologie (KIT Karlsruhe) Institut f\u00fcr Angewandte Materialien-Energiespeichersysteme (IAM-ESS)  Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany"},{"name":"Fachbereich Material- und Geowissenschaften Fachgebiet Strukturforschung TU Darmstadt  Alarich-Weiss-Stra\u00dfe 2 64287 Darmstadt Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Teak D.","family":"Boyko","sequence":"additional","affiliation":[{"name":"Department of Physics and Engineering Physics University of Saskatchewan  116 Science Place Saskatoon Saskatchewan S7N 5E2 Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wolfgang","family":"Schnick","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Munich (LMU)  Butenandtstrasse 5\u201313 81377 Munich Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9218-2280","authenticated-orcid":false,"given":"Alexander","family":"Moewes","sequence":"additional","affiliation":[{"name":"Department of Physics and Engineering Physics University of Saskatchewan  116 Science Place Saskatoon Saskatchewan S7N 5E2 Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2016,6,6]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1002\/cber.190704002184"},{"key":"e_1_2_7_2_1","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_7_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199718731"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19971091714"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199719921"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19971091821"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja01564a068"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm950385y"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1557\/JMR.2003.0330"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssi.2012.12.013"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/0167-2738(90)90432-Q"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19905880103"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-4596(90)90070-E"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.201500009"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201410526"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201410526"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.201403125"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201410528"},{"key":"e_1_2_7_15_2","first-page":"2383","volume":"53","year":"2015","journal-title":"Angew. 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