Materials Data on MgBHO3 by Materials Project
Abstract
MgBO2(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.05–2.24 Å. There are two 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 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two 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 secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-23748
- 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; MgBHO3; B-H-Mg-O
- OSTI Identifier:
- 1199704
- DOI:
- https://doi.org/10.17188/1199704
Citation Formats
The Materials Project. Materials Data on MgBHO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199704.
The Materials Project. Materials Data on MgBHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199704
The Materials Project. 2020.
"Materials Data on MgBHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199704. https://www.osti.gov/servlets/purl/1199704. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199704,
title = {Materials Data on MgBHO3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgBO2(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.05–2.24 Å. There are two 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 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six 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 distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded to two equivalent Mg2+, one B3+, and one H1+ atom to form distorted corner-sharing OMg2BH trigonal pyramids.},
doi = {10.17188/1199704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}