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Title: Materials Data on KBaB5O9 by Materials Project

Abstract

KBaB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. Theremore » are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-557420
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; KBaB5O9; B-Ba-K-O
OSTI Identifier:
1269834
DOI:
10.17188/1269834

Citation Formats

The Materials Project. Materials Data on KBaB5O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269834.
The Materials Project. Materials Data on KBaB5O9 by Materials Project. United States. doi:10.17188/1269834.
The Materials Project. 2020. "Materials Data on KBaB5O9 by Materials Project". United States. doi:10.17188/1269834. https://www.osti.gov/servlets/purl/1269834. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269834,
title = {Materials Data on KBaB5O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.},
doi = {10.17188/1269834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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