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Title: Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project

Abstract

Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.71 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. Pb2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.64 Å. There are a spread of Pb–I bond distances ranging from 3.47–3.54 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+, one Pb2+, and one Se4+more » atom to form distorted corner-sharing OCd2PbSe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.79 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.78 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Se4+ atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ and two O2- atoms.« less

Publication Date:
Other Number(s):
mp-1200930
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; Cd3Pb2Se4(IO6)2; Cd-I-O-Pb-Se
OSTI Identifier:
1747088
DOI:
https://doi.org/10.17188/1747088

Citation Formats

The Materials Project. Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747088.
The Materials Project. Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747088
The Materials Project. 2020. "Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747088. https://www.osti.gov/servlets/purl/1747088. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747088,
title = {Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.71 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. Pb2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.64 Å. There are a spread of Pb–I bond distances ranging from 3.47–3.54 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+, one Pb2+, and one Se4+ atom to form distorted corner-sharing OCd2PbSe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.79 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.78 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Se4+ atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ and two O2- atoms.},
doi = {10.17188/1747088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}