Materials Data on BaCa2WN4 by Materials Project

Abstract

BaCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.58 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 2.42–2.98 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the fourth N3- site, N3- is bonded to two equivalent Ba2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NBa2Ca3W octahedra. The corner-sharing octahedral tilt angles are 63°.