DOI: 10.17188/1653294
title: Materials Data on Ce4Bi2S9 by Materials Project

description: Ce4Bi2S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.09 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.00 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.27 Å. In the fourth Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two equivalent BiS6 octahedra and faces with two equivalent CeS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ce–S bond distances ranging from 2.76–3.06 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent CeS7 pentagonal bipyramids, corners with two equivalent BiS7 pentagonal bipyramids, and edges with four equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.67–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS6 octahedra and edges with four equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–S bond distances ranging from 2.74–2.93 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ce3+ and three equivalent Bi3+ atoms to form distorted SCe2Bi3 square pyramids that share corners with two equivalent SCe2Bi3 square pyramids, corners with two equivalent SCe4 tetrahedra, corners with two equivalent SCe4Bi trigonal bipyramids, edges with five SCe2Bi3 square pyramids, and an edgeedge with one SCe4Bi trigonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with two equivalent SCe5 square pyramids, corners with four equivalent SCe4 tetrahedra, corners with two equivalent SCe4Bi trigonal bipyramids, edges with three equivalent SCe5 square pyramids, an edgeedge with one SCe4 tetrahedra, and edges with five SCe5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Ce3+ and one Bi3+ atom to form distorted SCe4Bi trigonal bipyramids that share corners with eight SCe2Bi3 square pyramids, corners with two equivalent SCe5 trigonal bipyramids, edges with two SCe2Bi3 square pyramids, edges with two equivalent SCe4 tetrahedra, edges with five SCe5 trigonal bipyramids, and a faceface with one SCe2Bi3 square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 square pyramids that share corners with eight SCe5 trigonal bipyramids, edges with two equivalent SCe5 square pyramids, edges with two equivalent SCe4 tetrahedra, and edges with five SCe5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ce3+ and three equivalent Bi3+ atoms to form distorted SCe2Bi3 square pyramids that share corners with two equivalent SCe2Bi3 square pyramids, corners with two equivalent SCe4 tetrahedra, corners with eight SCe4Bi trigonal bipyramids, edges with five SCe2Bi3 square pyramids, an edgeedge with one SCe3Bi2 trigonal bipyramid, and a faceface with one SCe4Bi trigonal bipyramid. In the eighth S2- site, S2- is bonded to four Ce3+ atoms to form distorted SCe4 tetrahedra that share corners with four SCe2Bi3 square pyramids, corners with two equivalent SCe4 tetrahedra, corners with five SCe5 trigonal bipyramids, edges with two equivalent SCe5 square pyramids, and edges with three SCe5 trigonal bipyramids. In the ninth S2- site, S2- is bonded to three Ce3+ and two equivalent Bi3+ atoms to form distorted SCe3Bi2 trigonal bipyramids that share corners with eight SCe5 square pyramids, a cornercorner with one SCe4 tetrahedra, edges with two SCe5 square pyramids, and edges with six SCe5 trigonal bipyramids.