U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5Bi(P2O7)2 by Materials Project
Abstract
Na5Bi(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560624
- 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; Na5Bi(P2O7)2; Bi-Na-O-P
- OSTI Identifier:
- 1271580
- DOI:
- https://doi.org/10.17188/1271580
Citation Formats
The Materials Project. Materials Data on Na5Bi(P2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271580.
The Materials Project. Materials Data on Na5Bi(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271580
The Materials Project. 2020.
"Materials Data on Na5Bi(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271580. https://www.osti.gov/servlets/purl/1271580. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1271580,
title = {Materials Data on Na5Bi(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Bi(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1271580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.