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Title: Materials Data on Ca2AlH2OF7 by Materials Project

Abstract

Ca2AlH2OF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.85 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry tomore » one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194400
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; Ca2AlH2OF7; Al-Ca-F-H-O
OSTI Identifier:
1672461
DOI:
https://doi.org/10.17188/1672461

Citation Formats

The Materials Project. Materials Data on Ca2AlH2OF7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672461.
The Materials Project. Materials Data on Ca2AlH2OF7 by Materials Project. United States. doi:https://doi.org/10.17188/1672461
The Materials Project. 2019. "Materials Data on Ca2AlH2OF7 by Materials Project". United States. doi:https://doi.org/10.17188/1672461. https://www.osti.gov/servlets/purl/1672461. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1672461,
title = {Materials Data on Ca2AlH2OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2AlH2OF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.85 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.},
doi = {10.17188/1672461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}