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Title: Materials Data on K3Be3B3P6O25 by Materials Project

Abstract

(KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to fourmore » O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom.« less

Publication Date:
Other Number(s):
mp-1204141
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; K3Be3B3P6O25; B-Be-K-O-P
OSTI Identifier:
1707210
DOI:
https://doi.org/10.17188/1707210

Citation Formats

The Materials Project. Materials Data on K3Be3B3P6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707210.
The Materials Project. Materials Data on K3Be3B3P6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1707210
The Materials Project. 2020. "Materials Data on K3Be3B3P6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1707210. https://www.osti.gov/servlets/purl/1707210. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707210,
title = {Materials Data on K3Be3B3P6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {(KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom.},
doi = {10.17188/1707210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}