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Title: Materials Data on LiCa2Nb3O10 by Materials Project

Abstract

LiCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bondmore » distances ranging from 2.42–2.62 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 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 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. The O–Nb bond length is 2.07 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. The O–Nb bond length is 1.97 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-766983
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; LiCa2Nb3O10; Ca-Li-Nb-O
OSTI Identifier:
1297222
DOI:
https://doi.org/10.17188/1297222

Citation Formats

The Materials Project. Materials Data on LiCa2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297222.
The Materials Project. Materials Data on LiCa2Nb3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1297222
The Materials Project. 2020. "Materials Data on LiCa2Nb3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1297222. https://www.osti.gov/servlets/purl/1297222. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297222,
title = {Materials Data on LiCa2Nb3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.62 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 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 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. The O–Nb bond length is 2.07 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. The O–Nb bond length is 1.97 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom.},
doi = {10.17188/1297222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}