Materials Data on SrCa2WN4 by Materials Project

Abstract

SrCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–3.04 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.96 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NSrCa3W square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NSrCa3W trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Ca2+, and one W6+ atom.