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Title: Materials Data on CaNdMn2O6 by Materials Project

Abstract

CaNdMn2O6 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 2.36–2.80 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 2.36–2.83 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 2.36–2.81 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 2.36–2.83 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 2.36–2.80 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 2.36–2.80 Å. There are six inequivalent Nd3+ sites. In the firstmore » 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 2.38–2.78 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 2.37–2.77 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 2.38–2.71 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 2.38–2.74 Å. In the fifth 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 2.38–2.71 Å. In the sixth 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 2.37–2.81 Å. There are twelve inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 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 Nd3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-744199
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; CaNdMn2O6; Ca-Mn-Nd-O
OSTI Identifier:
1288201
DOI:
https://doi.org/10.17188/1288201

Citation Formats

The Materials Project. Materials Data on CaNdMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288201.
The Materials Project. Materials Data on CaNdMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1288201
The Materials Project. 2020. "Materials Data on CaNdMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1288201. https://www.osti.gov/servlets/purl/1288201. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288201,
title = {Materials Data on CaNdMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNdMn2O6 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 2.36–2.80 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 2.36–2.83 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 2.36–2.81 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 2.36–2.83 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 2.36–2.80 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 2.36–2.80 Å. There are six 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 2.38–2.78 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 2.37–2.77 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 2.38–2.71 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 2.38–2.74 Å. In the fifth 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 2.38–2.71 Å. In the sixth 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 2.37–2.81 Å. There are twelve inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 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 Nd3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms.},
doi = {10.17188/1288201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}