Materials Data on BaNd(SnS3)2 by Materials Project

Abstract

BaNd(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 3.16–3.71 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 3.27–3.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.14 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.25 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ 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 2.82–3.00 Å. In the second Sn+3.50+ site, Sn+3.50+ 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 2.53–2.67 Å. In the third Sn+3.50+ site, Sn+3.50+ 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 Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with eight SBa2Nd2Sn square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with nine SBa2Sn3 square pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the third S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, edges with five SBa2Nd2Sn 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 Nd3+ and one Sn+3.50+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the sixth S2- site, S2- is bonded to one Nd3+ and three Sn+3.50+ atoms to form distorted SNdSn3 trigonal pyramids that share corners with six SBa2Sn3 square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with two equivalent SBa2Sn3 square pyramids, and edges with two equivalent SBa2Nd2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn trigonal bipyramids that share corners with nine SBa2Nd2Sn square pyramids, edges with four SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and edges with two equivalent SNdSn3 trigonal pyramids. In the tenth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with five SBa2Nd2Sn square pyramids, corners with four equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with three SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the eleventh S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four SBa2Sn3 square pyramids, corners with three equivalent SBa2Nd2Sn trigonal bipyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and edges with two equivalent SNdSn3 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, corners with two equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and faces with two SBa2Nd2Sn square pyramids.