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Title: Materials Data on Ca(BH)2 by Materials Project

Abstract

CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.

Publication Date:
Other Number(s):
mp-580797
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; Ca(BH)2; B-Ca-H
OSTI Identifier:
1276796
DOI:
https://doi.org/10.17188/1276796

Citation Formats

The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276796.
The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276796
The Materials Project. 2020. "Materials Data on Ca(BH)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276796. https://www.osti.gov/servlets/purl/1276796. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276796,
title = {Materials Data on Ca(BH)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.},
doi = {10.17188/1276796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}