Materials Data on La12Ge5S28 by Materials Project

Abstract

La12Ge5S28 crystallizes in the triclinic P1 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 2.88–3.10 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 2.83–3.46 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 2.83–3.46 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 2.90–3.10 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 2.90–3.08 Å. In the sixth 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 2.84–3.45 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 2.83–3.27 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 2.92–3.19 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 2.92–3.19 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 2.82–3.27 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 2.83–3.26 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 2.92–3.19 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.45–2.50 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the second S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the third S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the fifth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom.