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Title: Materials Data on Be2As(HO)9 by Materials Project

Abstract

Be2AsH5O7(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight water molecules and one Be2AsH5O7 framework. In the Be2AsH5O7 framework, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-720433
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; Be2As(HO)9; As-Be-H-O
OSTI Identifier:
1287171
DOI:
https://doi.org/10.17188/1287171

Citation Formats

The Materials Project. Materials Data on Be2As(HO)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287171.
The Materials Project. Materials Data on Be2As(HO)9 by Materials Project. United States. doi:https://doi.org/10.17188/1287171
The Materials Project. 2020. "Materials Data on Be2As(HO)9 by Materials Project". United States. doi:https://doi.org/10.17188/1287171. https://www.osti.gov/servlets/purl/1287171. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287171,
title = {Materials Data on Be2As(HO)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2AsH5O7(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight water molecules and one Be2AsH5O7 framework. In the Be2AsH5O7 framework, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As5+ atom.},
doi = {10.17188/1287171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}