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Title: Materials Data on KSr4(BO3)3 by Materials Project

Abstract

KSr4(BO3)3 crystallizes in the orthorhombic Ama2 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 2.87–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ ismore » bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, three Sr2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-554346
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; KSr4(BO3)3; B-K-O-Sr
OSTI Identifier:
1267862
DOI:
10.17188/1267862

Citation Formats

The Materials Project. Materials Data on KSr4(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267862.
The Materials Project. Materials Data on KSr4(BO3)3 by Materials Project. United States. doi:10.17188/1267862.
The Materials Project. 2020. "Materials Data on KSr4(BO3)3 by Materials Project". United States. doi:10.17188/1267862. https://www.osti.gov/servlets/purl/1267862. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267862,
title = {Materials Data on KSr4(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KSr4(BO3)3 crystallizes in the orthorhombic Ama2 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 2.87–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, three Sr2+, and one B3+ atom.},
doi = {10.17188/1267862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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