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Title: Materials Data on NaCaAlH2OF6 by Materials Project

Abstract

NaCaAlH2OF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.69 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.33–2.50 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- ismore » bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted 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 one Na1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697278
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; NaCaAlH2OF6; Al-Ca-F-H-Na-O
OSTI Identifier:
1285146
DOI:
10.17188/1285146

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCaAlH2OF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285146.
Persson, Kristin, & Project, Materials. Materials Data on NaCaAlH2OF6 by Materials Project. United States. doi:10.17188/1285146.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCaAlH2OF6 by Materials Project". United States. doi:10.17188/1285146. https://www.osti.gov/servlets/purl/1285146. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285146,
title = {Materials Data on NaCaAlH2OF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCaAlH2OF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.69 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.33–2.50 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted 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 one Na1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.},
doi = {10.17188/1285146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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