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Title: Materials Data on Cd4GeSe6 by Materials Project

Abstract

Cd4GeSe6 is Chalcostibite-like 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 four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread ofmore » Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-18163
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; Cd4GeSe6; Cd-Ge-Se
OSTI Identifier:
1192945
DOI:
https://doi.org/10.17188/1192945

Citation Formats

The Materials Project. Materials Data on Cd4GeSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192945.
The Materials Project. Materials Data on Cd4GeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1192945
The Materials Project. 2020. "Materials Data on Cd4GeSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1192945. https://www.osti.gov/servlets/purl/1192945. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192945,
title = {Materials Data on Cd4GeSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd4GeSe6 is Chalcostibite-like 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 four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.},
doi = {10.17188/1192945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}