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Title: Materials Data on Ca2CuTe4(ClO5)2 by Materials Project

Abstract

Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.58 Å. The Te–Cl bond length is 3.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Te–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded inmore » a 2-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and three Te4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558663
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; Ca2CuTe4(ClO5)2; Ca-Cl-Cu-O-Te
OSTI Identifier:
1270442
DOI:
10.17188/1270442

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2CuTe4(ClO5)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1270442.
Persson, Kristin, & Project, Materials. Materials Data on Ca2CuTe4(ClO5)2 by Materials Project. United States. doi:10.17188/1270442.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ca2CuTe4(ClO5)2 by Materials Project". United States. doi:10.17188/1270442. https://www.osti.gov/servlets/purl/1270442. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1270442,
title = {Materials Data on Ca2CuTe4(ClO5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.58 Å. The Te–Cl bond length is 3.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Te–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and three Te4+ atoms.},
doi = {10.17188/1270442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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