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Title: Materials Data on Ca6Sn5S16 by Materials Project

Abstract

Ca6Sn5S16 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.41–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are four shorter (2.53 Å) and two longer (2.66 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.68 Å. There are six inequivalentmore » S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and face-sharing SCa3Sn2 square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1100387
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca6Sn5S16; Ca-S-Sn
OSTI Identifier:
1728940
DOI:
https://doi.org/10.17188/1728940

Citation Formats

The Materials Project. Materials Data on Ca6Sn5S16 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1728940.
The Materials Project. Materials Data on Ca6Sn5S16 by Materials Project. United States. doi:https://doi.org/10.17188/1728940
The Materials Project. 2018. "Materials Data on Ca6Sn5S16 by Materials Project". United States. doi:https://doi.org/10.17188/1728940. https://www.osti.gov/servlets/purl/1728940. Pub date:Mon Jul 09 00:00:00 EDT 2018
@article{osti_1728940,
title = {Materials Data on Ca6Sn5S16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Sn5S16 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.41–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are four shorter (2.53 Å) and two longer (2.66 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and face-sharing SCa3Sn2 square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms.},
doi = {10.17188/1728940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}