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Title: Materials Data on KBePO4 by Materials Project

Abstract

KBePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Be2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-7324
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; KBePO4; Be-K-O-P
OSTI Identifier:
1287675
DOI:
10.17188/1287675

Citation Formats

The Materials Project. Materials Data on KBePO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287675.
The Materials Project. Materials Data on KBePO4 by Materials Project. United States. doi:10.17188/1287675.
The Materials Project. 2020. "Materials Data on KBePO4 by Materials Project". United States. doi:10.17188/1287675. https://www.osti.gov/servlets/purl/1287675. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287675,
title = {Materials Data on KBePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Be2+, and one P5+ atom.},
doi = {10.17188/1287675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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