Materials Data on Ba3TaN3Cl2 by Materials Project

Abstract

Ba3TaN3Cl2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Ba–N bond lengths are 2.70 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four N3- and three Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.21 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.32 Å. Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.92–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Ta5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded to six equivalent Ba2+ atoms to form a mixture of distorted corner and face-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. In the third Cl1- site, Cl1- is bonded to six Ba2+ atoms to form a mixture of corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 15–47°.