Materials Data on B3H3SeO9 by Materials Project
Abstract
B3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of four B3H3SeO9 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent B3+ sites. In the first 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 1.34–1.42 Å. In the second 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. There are three 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778385
- 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; B3H3SeO9; B-H-O-Se
- OSTI Identifier:
- 1305549
- DOI:
- https://doi.org/10.17188/1305549
Citation Formats
The Materials Project. Materials Data on B3H3SeO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305549.
The Materials Project. Materials Data on B3H3SeO9 by Materials Project. United States. doi:https://doi.org/10.17188/1305549
The Materials Project. 2020.
"Materials Data on B3H3SeO9 by Materials Project". United States. doi:https://doi.org/10.17188/1305549. https://www.osti.gov/servlets/purl/1305549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305549,
title = {Materials Data on B3H3SeO9 by Materials Project},
author = {The Materials Project},
abstractNote = {B3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of four B3H3SeO9 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent B3+ sites. In the first 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 1.34–1.42 Å. In the second 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. There are three 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.60–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1305549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}