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Title: Materials Data on K5B(SO4)4 by Materials Project

Abstract

K5B(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.95 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+more » is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.60 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.61 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.60 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ 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. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth 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-1019797
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; K5B(SO4)4; B-K-O-S
OSTI Identifier:
1350550
DOI:
10.17188/1350550

Citation Formats

The Materials Project. Materials Data on K5B(SO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350550.
The Materials Project. Materials Data on K5B(SO4)4 by Materials Project. United States. doi:10.17188/1350550.
The Materials Project. 2020. "Materials Data on K5B(SO4)4 by Materials Project". United States. doi:10.17188/1350550. https://www.osti.gov/servlets/purl/1350550. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1350550,
title = {Materials Data on K5B(SO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K5B(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.95 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four 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 BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.60 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.61 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.60 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ 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. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1350550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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