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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.68 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of face, edge, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-866819
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; Ca2SnS4; Ca-S-Sn
OSTI Identifier:
1311697
DOI:
https://doi.org/10.17188/1311697

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311697.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311697
The Materials Project. 2020. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311697. https://www.osti.gov/servlets/purl/1311697. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311697,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.68 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of face, edge, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1311697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}