skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs3V4Te2ClO14 by Materials Project

Abstract

Cs3V4Te2O14Cl crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent Cl1- atoms. There are four shorter (3.18 Å) and four longer (3.43 Å) Cs–O bond lengths. Both Cs–Cl bond lengths are 3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.28 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.96 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore » to one Cs1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V+4.50+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V+4.50+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Cs1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-624117
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; Cs3V4Te2ClO14; Cl-Cs-O-Te-V
OSTI Identifier:
1278236
DOI:
10.17188/1278236

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3V4Te2ClO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278236.
Persson, Kristin, & Project, Materials. Materials Data on Cs3V4Te2ClO14 by Materials Project. United States. doi:10.17188/1278236.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3V4Te2ClO14 by Materials Project". United States. doi:10.17188/1278236. https://www.osti.gov/servlets/purl/1278236. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278236,
title = {Materials Data on Cs3V4Te2ClO14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3V4Te2O14Cl crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent Cl1- atoms. There are four shorter (3.18 Å) and four longer (3.43 Å) Cs–O bond lengths. Both Cs–Cl bond lengths are 3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.28 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.96 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V+4.50+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V+4.50+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Cs1+ atoms.},
doi = {10.17188/1278236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: