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Title: Materials Data on La2Nd(GaO3)3 by Materials Project

Abstract

NdLa2(GaO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. In the thirdmore » La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1223331
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; La2Nd(GaO3)3; Ga-La-Nd-O
OSTI Identifier:
1685704
DOI:
https://doi.org/10.17188/1685704

Citation Formats

The Materials Project. Materials Data on La2Nd(GaO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685704.
The Materials Project. Materials Data on La2Nd(GaO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685704
The Materials Project. 2020. "Materials Data on La2Nd(GaO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685704. https://www.osti.gov/servlets/purl/1685704. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685704,
title = {Materials Data on La2Nd(GaO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdLa2(GaO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.},
doi = {10.17188/1685704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}