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Title: Materials Data on CaB2H2O7 by Materials Project

Abstract

CaB2H2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.99 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the thirdmore » O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a water-like geometry to one B and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.« less

Publication Date:
Other Number(s):
mp-1214470
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; CaB2H2O7; B-Ca-H-O
OSTI Identifier:
1655286
DOI:
https://doi.org/10.17188/1655286

Citation Formats

The Materials Project. Materials Data on CaB2H2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655286.
The Materials Project. Materials Data on CaB2H2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1655286
The Materials Project. 2019. "Materials Data on CaB2H2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1655286. https://www.osti.gov/servlets/purl/1655286. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655286,
title = {Materials Data on CaB2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.99 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a water-like geometry to one B and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.},
doi = {10.17188/1655286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}