DOI: 10.17188/1700380
title: Materials Data on La12Fe11S30 by Materials Project

description: La12Fe11S30 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first 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 2.92–3.22 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the third 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 2.92–3.06 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 2.90–3.20 Å. In the fifth 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 2.92–3.06 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.47 Å. In the seventh 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 2.94–3.18 Å. In the eighth 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 2.92–3.09 Å. In the ninth 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 2.91–3.08 Å. In the tenth 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 2.81–3.08 Å. In the eleventh 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 2.94–3.06 Å. In the twelfth 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 2.92–3.28 Å. There are eleven inequivalent Fe+2.18+ sites. In the first Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.31–2.87 Å. In the second Fe+2.18+ site, Fe+2.18+ is bonded to five S2- atoms to form FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the third Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.51–2.62 Å. In the fourth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form distorted edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.69 Å. In the fifth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.52–2.63 Å. In the sixth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.46–2.68 Å. In the seventh Fe+2.18+ site, Fe+2.18+ is bonded to five S2- atoms to form FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.40 Å. In the eighth Fe+2.18+ site, Fe+2.18+ is bonded to five S2- atoms to form FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.39 Å. In the ninth Fe+2.18+ site, Fe+2.18+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.33–2.67 Å. In the tenth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.47–2.61 Å. In the eleventh Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.48–2.63 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe+2.18+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the eighth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the thirteenth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Fe+2.18+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and three Fe+2.18+ atoms. In the seventeenth S2- site, S2- is bonded in a square co-planar geometry to four La3+ atoms. In the eighteenth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Fe+2.18+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two La3+ and one Fe+2.18+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Fe+2.18+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and three Fe+2.18+ atoms. In the twenty-fifth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the twenty-sixth S2- site, S2- is bonded to four La3+ and one Fe+2.18+ atom to form a mixture of corner and edge-sharing SLa4Fe square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe+2.18+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms. In the thirtieth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe+2.18+ atoms.