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Title: Materials Data on Li3La8Ti9Cr3O36 by Materials Project

Abstract

Li3La8Ti9Cr3O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.34–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.38–2.44 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.52 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.88 Å. In the fourthmore » La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the fifth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.55 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one La3+, and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-743640
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; Li3La8Ti9Cr3O36; Cr-La-Li-O-Ti
OSTI Identifier:
1288042
DOI:
https://doi.org/10.17188/1288042

Citation Formats

The Materials Project. Materials Data on Li3La8Ti9Cr3O36 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288042.
The Materials Project. Materials Data on Li3La8Ti9Cr3O36 by Materials Project. United States. doi:https://doi.org/10.17188/1288042
The Materials Project. 2020. "Materials Data on Li3La8Ti9Cr3O36 by Materials Project". United States. doi:https://doi.org/10.17188/1288042. https://www.osti.gov/servlets/purl/1288042. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288042,
title = {Materials Data on Li3La8Ti9Cr3O36 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3La8Ti9Cr3O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.34–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.38–2.44 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.52 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.88 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the fifth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.55 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one La3+, and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr3+ atom.},
doi = {10.17188/1288042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}