U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Bi3(PO5)2 by Materials Project
Abstract
Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-584116
- 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; Bi3(PO5)2; Bi-O-P
- OSTI Identifier:
- 1277086
- DOI:
- https://doi.org/10.17188/1277086
Citation Formats
The Materials Project. Materials Data on Bi3(PO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277086.
The Materials Project. Materials Data on Bi3(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277086
The Materials Project. 2020.
"Materials Data on Bi3(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277086. https://www.osti.gov/servlets/purl/1277086. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1277086,
title = {Materials Data on Bi3(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom.},
doi = {10.17188/1277086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}