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Title: Materials Data on Cd3Se4 by Materials Project

Abstract

Cd3Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.57–3.54 Å. In the second Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.84 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.82 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.56–3.05 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to six Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.65–3.45 Å. There are ten inequivalent Se+1.50- sites. In themore » first Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.95 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.97 Å. In the fifth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Se+1.50- atom. In the sixth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ and one Se+1.50- atom. In the seventh Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the eighth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the ninth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the tenth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1232349
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; Cd3Se4; Cd-Se
OSTI Identifier:
1666845
DOI:
https://doi.org/10.17188/1666845

Citation Formats

The Materials Project. Materials Data on Cd3Se4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666845.
The Materials Project. Materials Data on Cd3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1666845
The Materials Project. 2019. "Materials Data on Cd3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1666845. https://www.osti.gov/servlets/purl/1666845. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1666845,
title = {Materials Data on Cd3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.57–3.54 Å. In the second Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.84 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.82 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.56–3.05 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to six Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.65–3.45 Å. There are ten inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.95 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.97 Å. In the fifth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Se+1.50- atom. In the sixth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ and one Se+1.50- atom. In the seventh Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the eighth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the ninth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the tenth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms.},
doi = {10.17188/1666845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}