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Title: Materials Data on KB5O8 by Materials Project

Abstract

KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KB5O8 sheets oriented in the (0, 1, 0) direction. K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and corners with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.58–3.27 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one KO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) B–O bond length. In the fourth 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 themore » fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181776
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; KB5O8; B-K-O
OSTI Identifier:
1652947
DOI:
https://doi.org/10.17188/1652947

Citation Formats

The Materials Project. Materials Data on KB5O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652947.
The Materials Project. Materials Data on KB5O8 by Materials Project. United States. doi:https://doi.org/10.17188/1652947
The Materials Project. 2019. "Materials Data on KB5O8 by Materials Project". United States. doi:https://doi.org/10.17188/1652947. https://www.osti.gov/servlets/purl/1652947. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1652947,
title = {Materials Data on KB5O8 by Materials Project},
author = {The Materials Project},
abstractNote = {KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KB5O8 sheets oriented in the (0, 1, 0) direction. K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and corners with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.58–3.27 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one KO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) B–O bond length. In the fourth 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 fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1652947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}