Materials Data on SmMo6(SeS)4 by Materials Project

Abstract

SmMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.11 Å. There are a spread of Sm–S bond distances ranging from 2.91–3.26 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 trigonal bipyramids. There are one shorter (2.53 Å) and one longer (2.73 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.53 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.52–2.68 Å. There are one shorter (2.48 Å) and one longer (2.72 Å) Mo–S bond lengths. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe2S3 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.53 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.45–2.70 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.49–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms.