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Title: Materials Data on Cd7Te7Cl8O17 by Materials Project

Abstract

Cd7Te7O17Cl8 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are seven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.54 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.85 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.66 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.91 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. There are a spread of Cd–Cl bond distances ranging from 2.66–2.75 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.77 Å. In the fifth Cd2+ site, Cd2+ is bonded in amore » 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.60 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.91 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.87 Å. There are a spread of Cd–Cl bond distances ranging from 2.62–2.76 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.82 Å. There are a spread of Cd–Cl bond distances ranging from 2.63–2.77 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.38 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.24 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.79 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.20 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.24 Å. In the sixth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cd2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683967
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; Cd7Te7Cl8O17; Cd-Cl-O-Te
OSTI Identifier:
1283822
DOI:
10.17188/1283822

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cd7Te7Cl8O17 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1283822.
Persson, Kristin, & Project, Materials. Materials Data on Cd7Te7Cl8O17 by Materials Project. United States. doi:10.17188/1283822.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Cd7Te7Cl8O17 by Materials Project". United States. doi:10.17188/1283822. https://www.osti.gov/servlets/purl/1283822. Pub date:Wed Sep 24 00:00:00 EDT 2014
@article{osti_1283822,
title = {Materials Data on Cd7Te7Cl8O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cd7Te7O17Cl8 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are seven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.54 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.85 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.66 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.91 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. There are a spread of Cd–Cl bond distances ranging from 2.66–2.75 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.77 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.60 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.91 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.87 Å. There are a spread of Cd–Cl bond distances ranging from 2.62–2.76 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.82 Å. There are a spread of Cd–Cl bond distances ranging from 2.63–2.77 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.38 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.24 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.79 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.20 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.24 Å. In the sixth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cd2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.},
doi = {10.17188/1283822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}

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