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Title: Materials Data on CaB2H10O by Materials Project

Abstract

CaB2H10O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to seven H+0.60+ and one O2- atom. There are a spread of Ca–H bond distances ranging from 2.23–2.42 Å. The Ca–O bond length is 2.43 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a bent 120 degrees geometry to one Ca2+ and one B3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3-more » atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H+0.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1198143
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; CaB2H10O; B-Ca-H-O
OSTI Identifier:
1744341
DOI:
https://doi.org/10.17188/1744341

Citation Formats

The Materials Project. Materials Data on CaB2H10O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744341.
The Materials Project. Materials Data on CaB2H10O by Materials Project. United States. doi:https://doi.org/10.17188/1744341
The Materials Project. 2020. "Materials Data on CaB2H10O by Materials Project". United States. doi:https://doi.org/10.17188/1744341. https://www.osti.gov/servlets/purl/1744341. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744341,
title = {Materials Data on CaB2H10O by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H10O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to seven H+0.60+ and one O2- atom. There are a spread of Ca–H bond distances ranging from 2.23–2.42 Å. The Ca–O bond length is 2.43 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a bent 120 degrees geometry to one Ca2+ and one B3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H+0.60+ atoms.},
doi = {10.17188/1744341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}