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Title: Materials Data on Ca6Pr6Mn11CrO36 by Materials Project

Abstract

Ca6Pr6CrMn11O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are six inequivalent Pr3+ sites. In the firstmore » Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.74 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706248
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; Ca6Pr6Mn11CrO36; Ca-Cr-Mn-O-Pr
OSTI Identifier:
1286136
DOI:
10.17188/1286136

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca6Pr6Mn11CrO36 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286136.
Persson, Kristin, & Project, Materials. Materials Data on Ca6Pr6Mn11CrO36 by Materials Project. United States. doi:10.17188/1286136.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca6Pr6Mn11CrO36 by Materials Project". United States. doi:10.17188/1286136. https://www.osti.gov/servlets/purl/1286136. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286136,
title = {Materials Data on Ca6Pr6Mn11CrO36 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca6Pr6CrMn11O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.74 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms.},
doi = {10.17188/1286136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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