U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrCaB14H5O26 by Materials Project
Abstract
SrCaB14H3O26H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrCaB14H3O26 framework. In the SrCaB14H3O26 framework, Sr is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.73 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.71 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210468
- 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; SrCaB14H5O26; B-Ca-H-O-Sr
- OSTI Identifier:
- 1758393
- DOI:
- https://doi.org/10.17188/1758393
Citation Formats
The Materials Project. Materials Data on SrCaB14H5O26 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1758393.
The Materials Project. Materials Data on SrCaB14H5O26 by Materials Project. United States. doi:https://doi.org/10.17188/1758393
The Materials Project. 2020.
"Materials Data on SrCaB14H5O26 by Materials Project". United States. doi:https://doi.org/10.17188/1758393. https://www.osti.gov/servlets/purl/1758393. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758393,
title = {Materials Data on SrCaB14H5O26 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaB14H3O26H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrCaB14H3O26 framework. In the SrCaB14H3O26 framework, Sr is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.73 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.71 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Sr atom. In the second H site, H is bonded in a single-bond geometry to one Ca atom. In the third H site, H is bonded in a single-bond geometry to one Sr atom. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to three B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one B atom.},
doi = {10.17188/1758393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}
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