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Title: Materials Data on La19(RuO6)8 by Materials Project

Abstract

La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 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 2.37–2.77 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eightmore » O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.92 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 2.37–2.81 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.57 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. In the eleventh 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 2.38–2.97 Å. In the twelfth 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 2.32–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the fifteenth 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 2.42–3.01 Å. In the sixteenth 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 2.36–2.70 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are eight inequivalent Ru+4.88+ sites. In the first Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. In the second Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the fifth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the sixth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. In the seventh Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the eighth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form distorted corner-sharing OLa3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the eleventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ru+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the thirty-eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-second O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-fourth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-766364
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; La19(RuO6)8; La-O-Ru
OSTI Identifier:
1296856
DOI:
https://doi.org/10.17188/1296856

Citation Formats

The Materials Project. Materials Data on La19(RuO6)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296856.
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The Materials Project. Materials Data on La19(RuO6)8 by Materials Project. United States. doi:https://doi.org/10.17188/1296856
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The Materials Project. 2020. "Materials Data on La19(RuO6)8 by Materials Project". United States. doi:https://doi.org/10.17188/1296856. https://www.osti.gov/servlets/purl/1296856. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1296856,
title = {Materials Data on La19(RuO6)8 by Materials Project},
author = {The Materials Project},
abstractNote = {La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 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 2.37–2.77 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 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 2.33–2.92 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 2.37–2.81 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.57 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. In the eleventh 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 2.38–2.97 Å. In the twelfth 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 2.32–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the fifteenth 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 2.42–3.01 Å. In the sixteenth 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 2.36–2.70 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are eight inequivalent Ru+4.88+ sites. In the first Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. In the second Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the fifth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the sixth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. In the seventh Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the eighth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form distorted corner-sharing OLa3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the eleventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ru+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the thirty-eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-second O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-fourth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom.},
doi = {10.17188/1296856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1296856
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