U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaZn2(BO3)2 by Materials Project
Abstract
BaZn2(BO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 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 1.37–1.43 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 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557974
- 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; BaZn2(BO3)2; B-Ba-O-Zn
- OSTI Identifier:
- 1270105
- DOI:
- https://doi.org/10.17188/1270105
Citation Formats
The Materials Project. Materials Data on BaZn2(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270105.
The Materials Project. Materials Data on BaZn2(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270105
The Materials Project. 2020.
"Materials Data on BaZn2(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270105. https://www.osti.gov/servlets/purl/1270105. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1270105,
title = {Materials Data on BaZn2(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZn2(BO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 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 1.37–1.43 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 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom.},
doi = {10.17188/1270105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}