Title: Materials Data on Sm9In(SiS7)3 by Materials Project

Abstract

Sm9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.04 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.06 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bondedmore » in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1219368

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; Sm9In(SiS7)3; In-S-Si-Sm

OSTI Identifier:

1731717

DOI:

https://doi.org/10.17188/1731717