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With the aid of quantum chemical calculations, we have identified 31\u2005candidates by a homoatomic substitution in MXPn, varying the Group\u200514 M\u2010element from Si to Pb, the Group\u200517 X\u2010element from F to I and replacing the pnictide (Pn) phosphorus by arsenic. The double\u2010helical structure of SnIP has been used as the starting model for all candidates and the electronic structure and vibrational spectra were determined within the framework of density functional theory (DFT). Varying the outer MX or the inner Pn helix led to the conclusion that iodide\u2010 and bromide\u2010containing MXPn compounds show similar structures to SnIP. Here, the calculations indicate interesting effects for electronic band\u2010gap tuning. For the highly polarized fluorides, a segregation of the helices to more complex MX substructures is predicted.<\/jats:p>","DOI":"10.1002\/chem.201700929","type":"journal-article","created":{"date-parts":[[2017,3,1]],"date-time":"2017-03-01T02:55:25Z","timestamp":1488336925000},"page":"6452-6457","source":"Crossref","is-referenced-by-count":20,"title":["Inorganic SnIP\u2010Type Double Helices in Main\u2010Group Chemistry"],"prefix":"10.1002","volume":"23","author":[{"given":"Maximilian","family":"Baumgartner","sequence":"first","affiliation":[{"name":"Department of Chemistry Technical University of Munich  Lichtenbergstr. 4 85747 Garching Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richard","family":"Weihrich","sequence":"additional","affiliation":[{"name":"Institute for Materials Resource Management University of Augsburg  Universit\u00e4tsstr. 1 86135 Augsburg Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1415-4265","authenticated-orcid":false,"given":"Tom","family":"Nilges","sequence":"additional","affiliation":[{"name":"Department of Chemistry Technical University of Munich  Lichtenbergstr. 4 85747 Garching Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2017,4,7]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature11458"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2016.61"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.033305"},{"key":"e_1_2_7_4_1","unstructured":"\u00a0"},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1102896"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.5b05556"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b02764"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.6b03916"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b06287"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5EE03732H"},{"key":"e_1_2_7_11_1","unstructured":"\u00a0"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.pmatsci.2010.02.001"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.6b04687"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00302"},{"key":"e_1_2_7_15_2","unstructured":"W. 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