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Title: 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 distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.06 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 LiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry tomore » one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-760629
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; LiBiP2O7; Bi-Li-O-P
OSTI Identifier:
1291674
DOI:
https://doi.org/10.17188/1291674

Citation Formats

The Materials Project. Materials Data on LiBiP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291674.
The Materials Project. Materials Data on LiBiP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1291674
The Materials Project. 2020. "Materials Data on LiBiP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1291674. https://www.osti.gov/servlets/purl/1291674. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291674,
title = {Materials Data on LiBiP2O7 by Materials Project},
author = {The 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 distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.06 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 LiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms.},
doi = {10.17188/1291674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}