U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiBiP2O7 by Materials Project
Abstract
LiBiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.51 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 three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There aremore »
- Publication Date:
- Other Number(s):
- mp-26209
- 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-Li-O-P; LiBiP2O7; crystal structure
- OSTI Identifier:
- 1201123
- DOI:
- https://doi.org/10.17188/1201123
Citation Formats
Materials Data on LiBiP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201123.
Materials Data on LiBiP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1201123
2020.
"Materials Data on LiBiP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1201123. https://www.osti.gov/servlets/purl/1201123. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201123,
title = {Materials Data on LiBiP2O7 by Materials Project},
abstractNote = {LiBiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.51 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 three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom.},
doi = {10.17188/1201123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}