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Title: Materials Data on CdAs2S2(OF3)4 by Materials Project

Abstract

CdAs2S2(OF3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent O2- and four F1- atoms to form CdO2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. Both Cd–O bond lengths are 2.29 Å. All Cd–F bond lengths are 2.30 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CdO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- ismore » bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558288
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; CdAs2S2(OF3)4; As-Cd-F-O-S
OSTI Identifier:
1270261
DOI:
10.17188/1270261

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdAs2S2(OF3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270261.
Persson, Kristin, & Project, Materials. Materials Data on CdAs2S2(OF3)4 by Materials Project. United States. doi:10.17188/1270261.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdAs2S2(OF3)4 by Materials Project". United States. doi:10.17188/1270261. https://www.osti.gov/servlets/purl/1270261. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1270261,
title = {Materials Data on CdAs2S2(OF3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdAs2S2(OF3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent O2- and four F1- atoms to form CdO2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. Both Cd–O bond lengths are 2.29 Å. All Cd–F bond lengths are 2.30 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CdO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1270261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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