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Title: Materials Data on LiNb3(Bi2O7)2 by Materials Project

Abstract

LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry tomore » one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-559052
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiNb3(Bi2O7)2; Bi-Li-Nb-O
OSTI Identifier:
1270622
DOI:
https://doi.org/10.17188/1270622

Citation Formats

The Materials Project. Materials Data on LiNb3(Bi2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270622.
The Materials Project. Materials Data on LiNb3(Bi2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270622
The Materials Project. 2020. "Materials Data on LiNb3(Bi2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270622. https://www.osti.gov/servlets/purl/1270622. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1270622,
title = {Materials Data on LiNb3(Bi2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.},
doi = {10.17188/1270622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}