Title: Materials Data on Sm4(TmS2)11 by Materials Project

Abstract

Sm4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edgesmore » with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Tm–S bond lengths are 2.71 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.39 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm2Tm3 trigonal bipyramids, a cornercorner with one SSmTm3 trigonal pyramid, edges with three SSm2Tm3 square pyramids, and edges with five SSm3Tm2 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with six SSm2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SSm2Tm3 square pyramids, edges with six SSm3Tm2 trigonal bipyramids, and edges with three SSmTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, and edges with three SSm3Tm2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Sm+2.75+ atom to form distorted SSmTm3 trigonal pyramids that share corners with four SSm2Tm3 square pyramids, corners with two SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 square pyramids, and edges with two equivalent SSm3Tm2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with five SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 trigonal bipyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two SSmTm3 trigonal pyramids, an edgeedge with one SSm2Tm3 square pyramid, edges with five SSm3Tm2 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sm+2.75+ atom. In the ninth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with six SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, edges with two SSm3Tm2 trigonal bipyramids, and an edgeedge with one SSmTm3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with four SSm3Tm2 trigonal bipyramids, edges with five SSm2Tm3 square pyramids, an edgeedge with one SSm3Tm2 trigonal bipyramid, and edges with two equivalent SSmTm3 trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

2020-05-01

Other Number(s):

mp-1208949

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Sm4(TmS2)11; S-Sm-Tm

OSTI Identifier:

1662250

DOI:

https://doi.org/10.17188/1662250