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Title: Materials Data on CaB2H3 by Materials Project

Abstract

CaB2H3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaB2H3 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Ca–H bond distances ranging from 2.11–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.23 Å. In the second B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one B atom. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom.

Publication Date:
Other Number(s):
mp-1191384
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; CaB2H3; B-Ca-H
OSTI Identifier:
1662617
DOI:
https://doi.org/10.17188/1662617

Citation Formats

The Materials Project. Materials Data on CaB2H3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662617.
The Materials Project. Materials Data on CaB2H3 by Materials Project. United States. doi:https://doi.org/10.17188/1662617
The Materials Project. 2019. "Materials Data on CaB2H3 by Materials Project". United States. doi:https://doi.org/10.17188/1662617. https://www.osti.gov/servlets/purl/1662617. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662617,
title = {Materials Data on CaB2H3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaB2H3 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Ca–H bond distances ranging from 2.11–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.23 Å. In the second B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one B atom. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom.},
doi = {10.17188/1662617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}