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Title: Materials Data on Cd4Si(SeS)3 by Materials Project

Abstract

Cd4Si(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent SiSe3S tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.60 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two Se2- and three S2- atoms. There are one shorter (2.82 Å) and one longer (3.27 Å) Cd–Se bond lengths. There are two shorter (2.62 Å) and one longer (2.65 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to one Se2- and three S2- atoms to form distorted CdSeS3 trigonal pyramidsmore » that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent SiSe3S tetrahedra. The Cd–Se bond length is 2.77 Å. There are two shorter (2.60 Å) and one longer (2.62 Å) Cd–S bond lengths. Si4+ is bonded to three Se2- and one S2- atom to form SiSe3S tetrahedra that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.29 Å. The Si–S bond length is 2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226875
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; Cd4Si(SeS)3; Cd-S-Se-Si
OSTI Identifier:
1687955
DOI:
https://doi.org/10.17188/1687955

Citation Formats

The Materials Project. Materials Data on Cd4Si(SeS)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687955.
The Materials Project. Materials Data on Cd4Si(SeS)3 by Materials Project. United States. doi:https://doi.org/10.17188/1687955
The Materials Project. 2019. "Materials Data on Cd4Si(SeS)3 by Materials Project". United States. doi:https://doi.org/10.17188/1687955. https://www.osti.gov/servlets/purl/1687955. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1687955,
title = {Materials Data on Cd4Si(SeS)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd4Si(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent SiSe3S tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.60 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two Se2- and three S2- atoms. There are one shorter (2.82 Å) and one longer (3.27 Å) Cd–Se bond lengths. There are two shorter (2.62 Å) and one longer (2.65 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to one Se2- and three S2- atoms to form distorted CdSeS3 trigonal pyramids that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent SiSe3S tetrahedra. The Cd–Se bond length is 2.77 Å. There are two shorter (2.60 Å) and one longer (2.62 Å) Cd–S bond lengths. Si4+ is bonded to three Se2- and one S2- atom to form SiSe3S tetrahedra that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.29 Å. The Si–S bond length is 2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.},
doi = {10.17188/1687955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}