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For the first time, both compounds were synthesized ammonothermally in custom\u2010built high\u2010temperature, high\u2010pressure autoclaves starting from P<jats:sub>3<\/jats:sub>N<jats:sub>5<\/jats:sub> and the corresponding metals (Mg or Zn). Alkali amides (NaNH<jats:sub>2<\/jats:sub>, KNH<jats:sub>2<\/jats:sub>) were employed as ammonobasic mineralizers to increase solubility of the starting materials in supercritical ammonia through formation of reactive intermediates. Single crystals of Mg<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub>, with length up to 30\u2005\u03bcm, were synthesized at 1070\u2005K and 140\u2005MPa. Zn<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub> already decomposes at these conditions and was obtained as submicron\u2010sized crystallites at 800\u2005K and 200\u2005MPa. Both compounds crystallize in a wurtzite\u2010type superstructure in orthorhombic space group <jats:italic>Cmc<\/jats:italic>2<jats:sub>1<\/jats:sub>, which was confirmed by powder X\u2010ray diffraction. In addition, single\u2010crystal X\u2010ray diffraction measurements of Mg<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub> were carried out for the first time. To our knowledge, this is the first single\u2010crystal X\u2010ray study of ternary nitrides synthesized by the ammonothermal method. The band gaps of both nitrides were estimated to be 5.0\u2005eV for Mg<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub> and 3.7\u2005eV for Zn<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub> by diffuse reflectance spectroscopy. DFT calculations were carried out to verify the experimental values. Furthermore, a dissolution experiment was conducted to obtain insights into the crystallization behavior of Mg<jats:sub>2<\/jats:sub>PN<jats:sub>3<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/chem.201803293","type":"journal-article","created":{"date-parts":[[2018,7,25]],"date-time":"2018-07-25T10:08:55Z","timestamp":1532513335000},"page":"13963-13970","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":33,"title":["Ammonothermal Synthesis, Optical Properties, and DFT Calculations of Mg<sub>2<\/sub>PN<sub>3<\/sub> and Zn<sub>2<\/sub>PN<sub>3<\/sub>"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2390-1816","authenticated-orcid":false,"given":"Mathias","family":"Mallmann","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Munich (LMU)  Butenandstr. 5\u201313 (D) 81377 Munich 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