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Title: Materials Data on CsAlAs3H5O12 by Materials Project

Abstract

CsAlAs3H5O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is three shorter (1.71 Å) and one longer (1.79 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bondmore » distances ranging from 1.70–1.76 Å. There are five 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 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one As5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ 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:
1713357
Report Number(s):
mp-1201174
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; CsAlAs3H5O12; Al-As-Cs-H-O

Citation Formats

The Materials Project. Materials Data on CsAlAs3H5O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1713357.
The Materials Project. Materials Data on CsAlAs3H5O12 by Materials Project. United States. https://doi.org/10.17188/1713357
The Materials Project. 2019. "Materials Data on CsAlAs3H5O12 by Materials Project". United States. https://doi.org/10.17188/1713357. https://www.osti.gov/servlets/purl/1713357.
@article{osti_1713357,
title = {Materials Data on CsAlAs3H5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAlAs3H5O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is three shorter (1.71 Å) and one longer (1.79 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five 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 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one As5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom.},
doi = {10.17188/1713357},
url = {https://www.osti.gov/biblio/1713357}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}