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Title: Materials Data on La9Lu11(GaO4)12 by Materials Project

Abstract

Lu11La9(GaO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the fifth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.35–2.55 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted body-centeredmore » cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.37–2.55 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.63 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the sixth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.60 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ga–O bond lengths are 1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224763
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; La9Lu11(GaO4)12; Ga-La-Lu-O
OSTI Identifier:
1732320
DOI:
https://doi.org/10.17188/1732320

Citation Formats

The Materials Project. Materials Data on La9Lu11(GaO4)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732320.
The Materials Project. Materials Data on La9Lu11(GaO4)12 by Materials Project. United States. doi:https://doi.org/10.17188/1732320
The Materials Project. 2020. "Materials Data on La9Lu11(GaO4)12 by Materials Project". United States. doi:https://doi.org/10.17188/1732320. https://www.osti.gov/servlets/purl/1732320. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732320,
title = {Materials Data on La9Lu11(GaO4)12 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu11La9(GaO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the fifth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.35–2.55 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.37–2.55 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.63 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the sixth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.60 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ga–O bond lengths are 1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom.},
doi = {10.17188/1732320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}