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Title: Materials Data on Be2BH3O5 by Materials Project

Abstract

Be2BH3O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three 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 1.01 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » trigonal planar geometry to two Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1227646
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; Be2BH3O5; B-Be-H-O
OSTI Identifier:
1743822
DOI:
https://doi.org/10.17188/1743822

Citation Formats

The Materials Project. Materials Data on Be2BH3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743822.
The Materials Project. Materials Data on Be2BH3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1743822
The Materials Project. 2020. "Materials Data on Be2BH3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1743822. https://www.osti.gov/servlets/purl/1743822. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743822,
title = {Materials Data on Be2BH3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2BH3O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three 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 1.01 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms.},
doi = {10.17188/1743822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}