U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnBi6P2(O7F)2 by Materials Project
Abstract
ZnBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.87–2.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.95 Å. The Bi–F bond length is 2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.82 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are eight inequivalent O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205442
- 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; ZnBi6P2(O7F)2; Bi-F-O-P-Zn
- OSTI Identifier:
- 1689843
- DOI:
- https://doi.org/10.17188/1689843
Citation Formats
The Materials Project. Materials Data on ZnBi6P2(O7F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1689843.
The Materials Project. Materials Data on ZnBi6P2(O7F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1689843
The Materials Project. 2020.
"Materials Data on ZnBi6P2(O7F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1689843. https://www.osti.gov/servlets/purl/1689843. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689843,
title = {Materials Data on ZnBi6P2(O7F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.87–2.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.95 Å. The Bi–F bond length is 2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.82 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, two Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom.},
doi = {10.17188/1689843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}