U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2SrB8(HO)28 by Materials Project
Abstract
K2SrB8(HO)28 crystallizes in the orthorhombic Pna2_1 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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the second 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 2.77–3.04 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B3+ site, B3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198667
- 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; K2SrB8(HO)28; B-H-K-O-Sr
- OSTI Identifier:
- 1705765
- DOI:
- https://doi.org/10.17188/1705765
Citation Formats
The Materials Project. Materials Data on K2SrB8(HO)28 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1705765.
The Materials Project. Materials Data on K2SrB8(HO)28 by Materials Project. United States. doi:https://doi.org/10.17188/1705765
The Materials Project. 2019.
"Materials Data on K2SrB8(HO)28 by Materials Project". United States. doi:https://doi.org/10.17188/1705765. https://www.osti.gov/servlets/purl/1705765. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705765,
title = {Materials Data on K2SrB8(HO)28 by Materials Project},
author = {The Materials Project},
abstractNote = {K2SrB8(HO)28 crystallizes in the orthorhombic Pna2_1 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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the second 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 2.77–3.04 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. 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 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the eighth 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 1.37–1.39 Å. There are twenty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sr2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one B3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms.},
doi = {10.17188/1705765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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