DOI: 10.17188/1705391
title: Materials Data on BaCe(SnSe3)2 by Materials Project

description: BaCe(SnSe3)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 Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.56 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.15 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.24 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.11 Å. In the second Sn3+ site, Sn3+ is bonded to six Se2- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.74–2.85 Å. In the third Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.66–2.73 Å. In the fourth Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.59–2.77 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form distorted SeBa2Sn3 square pyramids that share corners with eight SeBa2Ce2Sn square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with nine SeBa2Sn3 square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form SeBa2Ce2Sn square pyramids that share corners with eight SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and a faceface with one SeBa2Sn3 square pyramid. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce4+ and one Sn3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ce4+ and three Sn3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SeBa2Ce2Sn square pyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa2Ce2Sn square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form a mixture of edge and corner-sharing SeBa2Sn3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with ten SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and faces with two SeBa2Ce2Sn square pyramids.