Materials Data on Ba3SnP3 by Materials Project

Abstract

Ba3SnP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ba–P bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.15–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.80 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sn3+ atom. In the third P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids.