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Title: Materials Data on CaSn2S5 by Materials Project

Abstract

CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in amore » distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1100369
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; CaSn2S5; Ca-S-Sn
OSTI Identifier:
1743764
DOI:
https://doi.org/10.17188/1743764

Citation Formats

The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743764.
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1743764
The Materials Project. 2020. "Materials Data on CaSn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1743764. https://www.osti.gov/servlets/purl/1743764. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743764,
title = {Materials Data on CaSn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms.},
doi = {10.17188/1743764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}