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Title: Materials Data on LiCd2HSe2O7 by Materials Project

Abstract

LiCd2HSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonalmore » planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-697926
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; LiCd2HSe2O7; Cd-H-Li-O-Se
OSTI Identifier:
1285260
DOI:
10.17188/1285260

Citation Formats

The Materials Project. Materials Data on LiCd2HSe2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285260.
The Materials Project. Materials Data on LiCd2HSe2O7 by Materials Project. United States. doi:10.17188/1285260.
The Materials Project. 2020. "Materials Data on LiCd2HSe2O7 by Materials Project". United States. doi:10.17188/1285260. https://www.osti.gov/servlets/purl/1285260. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285260,
title = {Materials Data on LiCd2HSe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCd2HSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom.},
doi = {10.17188/1285260},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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