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Title: Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project

Abstract

Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and twomore » equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S6+ atom. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms. F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-643446
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; Ca2AlH8S2Cl(O6F)2; Al-Ca-Cl-F-H-O-S
OSTI Identifier:
1280316
DOI:
10.17188/1280316

Citation Formats

The Materials Project. Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280316.
The Materials Project. Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project. United States. doi:10.17188/1280316.
The Materials Project. 2020. "Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project". United States. doi:10.17188/1280316. https://www.osti.gov/servlets/purl/1280316. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1280316,
title = {Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S6+ atom. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms. F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom.},
doi = {10.17188/1280316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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