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Title: Materials Data on CaB3O8 by Materials Project

Abstract

CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three 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 (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In themore » fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182261
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaB3O8; B-Ca-O
OSTI Identifier:
1694744
DOI:
https://doi.org/10.17188/1694744

Citation Formats

The Materials Project. Materials Data on CaB3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694744.
The Materials Project. Materials Data on CaB3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1694744
The Materials Project. 2020. "Materials Data on CaB3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1694744. https://www.osti.gov/servlets/purl/1694744. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1694744,
title = {Materials Data on CaB3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three 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 (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.},
doi = {10.17188/1694744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}