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Title: Materials Data on KSi2BO6 by Materials Project

Abstract

KBSi2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.32 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150more » degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one B3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019889
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; KSi2BO6; B-K-O-Si
OSTI Identifier:
1350871
DOI:
10.17188/1350871

Citation Formats

The Materials Project. Materials Data on KSi2BO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350871.
The Materials Project. Materials Data on KSi2BO6 by Materials Project. United States. doi:10.17188/1350871.
The Materials Project. 2020. "Materials Data on KSi2BO6 by Materials Project". United States. doi:10.17188/1350871. https://www.osti.gov/servlets/purl/1350871. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1350871,
title = {Materials Data on KSi2BO6 by Materials Project},
author = {The Materials Project},
abstractNote = {KBSi2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.32 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one B3+, and one Si4+ atom.},
doi = {10.17188/1350871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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