U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaBi(P2O7)2 by Materials Project
Abstract
TaBi(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.38 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 a cornercorner with one BiO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are eight inequivalent O2- sites. In themore »
- Publication Date:
- Other Number(s):
- mp-1218131
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Bi-O-P-Ta; TaBi(P2O7)2; crystal structure
- OSTI Identifier:
- 1705616
- DOI:
- https://doi.org/10.17188/1705616
Citation Formats
Materials Data on TaBi(P2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705616.
Materials Data on TaBi(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705616
2020.
"Materials Data on TaBi(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705616. https://www.osti.gov/servlets/purl/1705616. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705616,
title = {Materials Data on TaBi(P2O7)2 by Materials Project},
abstractNote = {TaBi(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.38 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 a cornercorner with one BiO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.},
doi = {10.17188/1705616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}