Materials Data on ZnB4O7 by Materials Project
Abstract
ZnB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. There are four 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 1.41–1.53 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 corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 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 1.35–1.40 Å. There are seven 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 two B3+ atoms. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-12233
- 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; ZnB4O7; B-O-Zn
- OSTI Identifier:
- 1188659
- DOI:
- https://doi.org/10.17188/1188659
Citation Formats
The Materials Project. Materials Data on ZnB4O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188659.
The Materials Project. Materials Data on ZnB4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1188659
The Materials Project. 2020.
"Materials Data on ZnB4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1188659. https://www.osti.gov/servlets/purl/1188659. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1188659,
title = {Materials Data on ZnB4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. There are four 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 1.41–1.53 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 corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 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 1.35–1.40 Å. There are seven 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 two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms.},
doi = {10.17188/1188659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}