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Title: Materials Data on CdAs2HF13 by Materials Project

Abstract

CdAs2HF13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cd–F bond distances ranging from 2.28–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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 Cd2+ and one H1+ 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.more » 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 bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24302
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CdAs2HF13; As-Cd-F-H
OSTI Identifier:
1200024
DOI:
https://doi.org/10.17188/1200024

Citation Formats

The Materials Project. Materials Data on CdAs2HF13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200024.
The Materials Project. Materials Data on CdAs2HF13 by Materials Project. United States. doi:https://doi.org/10.17188/1200024
The Materials Project. 2020. "Materials Data on CdAs2HF13 by Materials Project". United States. doi:https://doi.org/10.17188/1200024. https://www.osti.gov/servlets/purl/1200024. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1200024,
title = {Materials Data on CdAs2HF13 by Materials Project},
author = {The Materials Project},
abstractNote = {CdAs2HF13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cd–F bond distances ranging from 2.28–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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 Cd2+ and one H1+ 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 bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1200024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}