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Title: Materials Data on CsCdI3O by Materials Project

Abstract

CsCdOI3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted bent 120 degrees geometry to two O and one I atom. There are one shorter (2.93 Å) and one longer (3.15 Å) Cs–O bond lengths. The Cs–I bond length is 4.25 Å. In the second Cs site, Cs is bonded in a 2-coordinate geometry to two O and two equivalent I atoms. There are one shorter (3.08 Å) and one longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.84 Å) and one longer (4.04 Å) Cs–I bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.80–2.90 Å. In the second Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.77–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cs and one I atom.more » The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cs and two I atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cd and one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. In the third I site, I is bonded in a water-like geometry to two Cd atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Cs and two Cd atoms. In the fifth I site, I is bonded in a distorted water-like geometry to one Cd and one O atom. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and one Cd atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192885
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; CsCdI3O; Cd-Cs-I-O
OSTI Identifier:
1698481
DOI:
https://doi.org/10.17188/1698481

Citation Formats

The Materials Project. Materials Data on CsCdI3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698481.
The Materials Project. Materials Data on CsCdI3O by Materials Project. United States. doi:https://doi.org/10.17188/1698481
The Materials Project. 2020. "Materials Data on CsCdI3O by Materials Project". United States. doi:https://doi.org/10.17188/1698481. https://www.osti.gov/servlets/purl/1698481. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698481,
title = {Materials Data on CsCdI3O by Materials Project},
author = {The Materials Project},
abstractNote = {CsCdOI3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted bent 120 degrees geometry to two O and one I atom. There are one shorter (2.93 Å) and one longer (3.15 Å) Cs–O bond lengths. The Cs–I bond length is 4.25 Å. In the second Cs site, Cs is bonded in a 2-coordinate geometry to two O and two equivalent I atoms. There are one shorter (3.08 Å) and one longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.84 Å) and one longer (4.04 Å) Cs–I bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.80–2.90 Å. In the second Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.77–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cs and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cs and two I atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cd and one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. In the third I site, I is bonded in a water-like geometry to two Cd atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Cs and two Cd atoms. In the fifth I site, I is bonded in a distorted water-like geometry to one Cd and one O atom. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and one Cd atom.},
doi = {10.17188/1698481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}