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Title: Materials Data on K3B(SO4)3 by Materials Project

Abstract

K3B(SO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.62 Å. In the second S6+ site, S6+ ismore » bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1019789
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; K3B(SO4)3; B-K-O-S
OSTI Identifier:
1350859
DOI:
10.17188/1350859

Citation Formats

The Materials Project. Materials Data on K3B(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350859.
The Materials Project. Materials Data on K3B(SO4)3 by Materials Project. United States. doi:10.17188/1350859.
The Materials Project. 2020. "Materials Data on K3B(SO4)3 by Materials Project". United States. doi:10.17188/1350859. https://www.osti.gov/servlets/purl/1350859. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350859,
title = {Materials Data on K3B(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3B(SO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.62 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1350859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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