U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaZn(SeO3)2 by Materials Project
Abstract
BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with three equivalent ZnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ba–O bond distances ranging from 2.65–2.98 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Zn–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–2.12 Å. In the second Se4+ site, Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-657353
- 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; BaZn(SeO3)2; Ba-O-Se-Zn
- OSTI Identifier:
- 1281362
- DOI:
- https://doi.org/10.17188/1281362
Citation Formats
The Materials Project. Materials Data on BaZn(SeO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281362.
The Materials Project. Materials Data on BaZn(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281362
The Materials Project. 2020.
"Materials Data on BaZn(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281362. https://www.osti.gov/servlets/purl/1281362. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281362,
title = {Materials Data on BaZn(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with three equivalent ZnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ba–O bond distances ranging from 2.65–2.98 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Zn–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–2.12 Å. In the second Se4+ site, Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+, one Se4+, and one O2- atom.},
doi = {10.17188/1281362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}