Materials Data on La5S7 by Materials Project

Abstract

La5S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.18 Å. In the second La+2.80+ site, La+2.80+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.75–3.27 Å. In the third La+2.80+ site, La+2.80+ is bonded to seven S2- atoms to form LaS7 hexagonal pyramids that share edges with two equivalent LaS7 hexagonal pyramids and faces with two equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.96–3.20 Å. In the fourth La+2.80+ site, La+2.80+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share corners with two equivalent LaS6 pentagonal pyramids and faces with two equivalent LaS7 hexagonal pyramids. There are a spread of La–S bond distances ranging from 2.77–2.86 Å. In the fifth La+2.80+ site, La+2.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.17 Å. In the sixth La+2.80+ site, La+2.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. In the seventh La+2.80+ site, La+2.80+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.84–2.98 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the fourth S2- site, S2- is bonded to five La+2.80+ atoms to form distorted corner-sharing SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La+2.80+ atoms.