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Title: Materials Data on CaAs3F15 by Materials Project

Abstract

CaAs3F15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.47 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the second As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the third As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.74 Å) and two longer (1.80 Å) As–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the fourth F1-more » site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227150
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; CaAs3F15; As-Ca-F
OSTI Identifier:
1753208
DOI:
https://doi.org/10.17188/1753208

Citation Formats

The Materials Project. Materials Data on CaAs3F15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753208.
The Materials Project. Materials Data on CaAs3F15 by Materials Project. United States. doi:https://doi.org/10.17188/1753208
The Materials Project. 2020. "Materials Data on CaAs3F15 by Materials Project". United States. doi:https://doi.org/10.17188/1753208. https://www.osti.gov/servlets/purl/1753208. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753208,
title = {Materials Data on CaAs3F15 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAs3F15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.47 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the second As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the third As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.74 Å) and two longer (1.80 Å) As–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom.},
doi = {10.17188/1753208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}