U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BiP2O7 by Materials Project
Abstract
BiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi5+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-26658
- 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; BiP2O7; Bi-O-P
- OSTI Identifier:
- 1201213
- DOI:
- https://doi.org/10.17188/1201213
Citation Formats
The Materials Project. Materials Data on BiP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201213.
The Materials Project. Materials Data on BiP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1201213
The Materials Project. 2020.
"Materials Data on BiP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1201213. https://www.osti.gov/servlets/purl/1201213. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1201213,
title = {Materials Data on BiP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi5+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom.},
doi = {10.17188/1201213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}