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Title: Materials Data on Ca2La8Ti5Cr5O30 by Materials Project

Abstract

Ca2La8Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 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 20–21°. All Ti–O bond lengths are 2.00 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 19–22°. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Cr–O bond lengths are 2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-743953
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; Ca2La8Ti5Cr5O30; Ca-Cr-La-O-Ti
OSTI Identifier:
1288147
DOI:
https://doi.org/10.17188/1288147

Citation Formats

The Materials Project. Materials Data on Ca2La8Ti5Cr5O30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288147.
The Materials Project. Materials Data on Ca2La8Ti5Cr5O30 by Materials Project. United States. doi:https://doi.org/10.17188/1288147
The Materials Project. 2020. "Materials Data on Ca2La8Ti5Cr5O30 by Materials Project". United States. doi:https://doi.org/10.17188/1288147. https://www.osti.gov/servlets/purl/1288147. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1288147,
title = {Materials Data on Ca2La8Ti5Cr5O30 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2La8Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 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 20–21°. All Ti–O bond lengths are 2.00 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 19–22°. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Cr–O bond lengths are 2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms.},
doi = {10.17188/1288147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}