skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaAs2HF13 by Materials Project

Abstract

CaAs2HF13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.74 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 1.73–1.81 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 1.73–1.82 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.94 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ andmore » 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 Ca2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ca2+ and one H1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ca2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one As5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1305988
Report Number(s):
mp-778977
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CaAs2HF13; As-Ca-F-H

Citation Formats

The Materials Project. Materials Data on CaAs2HF13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305988.
The Materials Project. Materials Data on CaAs2HF13 by Materials Project. United States. https://doi.org/10.17188/1305988
The Materials Project. 2020. "Materials Data on CaAs2HF13 by Materials Project". United States. https://doi.org/10.17188/1305988. https://www.osti.gov/servlets/purl/1305988.
@article{osti_1305988,
title = {Materials Data on CaAs2HF13 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAs2HF13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.74 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 1.73–1.81 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 1.73–1.82 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.94 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and 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 Ca2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ca2+ and one H1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ca2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one As5+ atom.},
doi = {10.17188/1305988},
url = {https://www.osti.gov/biblio/1305988}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}