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Title: Materials Data on CaBe3O4 by Materials Project

Abstract

CaBe3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.64 Å) and six longer (2.67 Å) Ca–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Be–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and three Be2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+ and two equivalent Be2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754739
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; CaBe3O4; Be-Ca-O
OSTI Identifier:
1289537
DOI:
https://doi.org/10.17188/1289537

Citation Formats

The Materials Project. Materials Data on CaBe3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289537.
The Materials Project. Materials Data on CaBe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1289537
The Materials Project. 2020. "Materials Data on CaBe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1289537. https://www.osti.gov/servlets/purl/1289537. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289537,
title = {Materials Data on CaBe3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBe3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.64 Å) and six longer (2.67 Å) Ca–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Be–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and three Be2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+ and two equivalent Be2+ atoms.},
doi = {10.17188/1289537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}