DOI: 10.17188/1202791
title: Materials Data on La4Bi2S9 by Materials Project

description: La4Bi2S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent BiS6 octahedra and faces with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of La–S bond distances ranging from 2.80–3.16 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.24 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.11 Å. There are two inequivalent Bi3+ sites. In the first 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 49°. There are a spread of Bi–S bond distances ranging from 2.75–2.99 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent LaS7 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 2.70–3.03 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Bi3+ atom. In the third S2- site, S2- is bonded to two equivalent La3+ and three equivalent Bi3+ atoms to form distorted SLa2Bi3 square pyramids that share corners with two equivalent SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, and edges with five SLa2Bi3 square pyramids. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with two equivalent SLa5 square pyramids, corners with four equivalent SLa4 tetrahedra, edges with three equivalent SLa5 square pyramids, an edgeedge with one SLa4 tetrahedra, and edges with four SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Bi3+ atoms to form distorted SLa2Bi3 square pyramids that share corners with two equivalent SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, corners with four equivalent SLa3Bi2 trigonal bipyramids, edges with five SLa2Bi3 square pyramids, and an edgeedge with one SLa3Bi2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with eight SLa2Bi3 square pyramids, a cornercorner with one SLa4 tetrahedra, edges with two SLa2Bi3 square pyramids, and edges with four SLa5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 tetrahedra that share corners with four SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, corners with five SLa5 trigonal bipyramids, edges with two equivalent SLa5 square pyramids, and an edgeedge with one SLa5 trigonal bipyramid. In the ninth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 square pyramids that share corners with six SLa5 trigonal bipyramids, edges with two equivalent SLa5 square pyramids, edges with two equivalent SLa4 tetrahedra, and edges with four SLa5 trigonal bipyramids.