Materials Data on BaCe(SnS3)2 by Materials Project

Abstract

BaCe(SnS3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.53 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.04 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.23 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 trigonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.78–3.01 Å. In the second Sn3+ site, Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.57–2.69 Å. In the third Sn3+ site, Sn3+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.57 Å. In the fourth Sn3+ site, Sn3+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.61 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form distorted SBa2Sn3 square pyramids that share corners with eight SBa2Ce2Sn square pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Ce2Sn square pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SBa2Ce2Sn square pyramids that share corners with nine SBa2Sn3 square pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Ce2Sn square pyramid. In the third S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SBa2Ce2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, edges with five SBa2Ce2Sn square pyramids, and a faceface with one SBa2Sn3 square pyramid. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce4+ and one Sn3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ce4+ and three Sn3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted corner and edge-sharing SBa2Ce2Sn square pyramids. In the tenth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing SBa2Ce2Sn square pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form a mixture of corner and edge-sharing SBa2Sn3 square pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SBa2Ce2Sn square pyramids that share corners with ten SBa2Sn3 square pyramids, edges with five SBa2Ce2Sn square pyramids, and faces with two SBa2Ce2Sn square pyramids.