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Title: Materials Data on Ca5Dy3Ti5Mn3O24 by Materials Project

Abstract

Ca5Dy3Ti5Mn3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.31–2.74 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 2.31–2.71 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 2.31–2.78 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 2.36–2.77 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 2.32–2.81 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.67 Å. In the secondmore » Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.61 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.69 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to two Dy3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing ODy2TiMn trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Mn3+ atoms to form distorted ODy2Mn2 tetrahedra that share a cornercorner with one OCaDyTiMn tetrahedra and corners with two equivalent ODy2TiMn trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaDyTiMn tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Mn3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, one Ti4+, and one Mn3+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom to form distorted OCaDyTiMn tetrahedra that share corners with two equivalent OCaDyTiMn tetrahedra and a cornercorner with one ODy2TiMn trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-743698
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; Ca5Dy3Ti5Mn3O24; Ca-Dy-Mn-O-Ti
OSTI Identifier:
1288059
DOI:
https://doi.org/10.17188/1288059

Citation Formats

The Materials Project. Materials Data on Ca5Dy3Ti5Mn3O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288059.
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The Materials Project. Materials Data on Ca5Dy3Ti5Mn3O24 by Materials Project. United States. doi:https://doi.org/10.17188/1288059
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The Materials Project. 2020. "Materials Data on Ca5Dy3Ti5Mn3O24 by Materials Project". United States. doi:https://doi.org/10.17188/1288059. https://www.osti.gov/servlets/purl/1288059. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1288059,
title = {Materials Data on Ca5Dy3Ti5Mn3O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Dy3Ti5Mn3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.31–2.74 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 2.31–2.71 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 2.31–2.78 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 2.36–2.77 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 2.32–2.81 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.67 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.61 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.69 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to two Dy3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing ODy2TiMn trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Mn3+ atoms to form distorted ODy2Mn2 tetrahedra that share a cornercorner with one OCaDyTiMn tetrahedra and corners with two equivalent ODy2TiMn trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaDyTiMn tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Mn3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Dy3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Dy3+, one Ti4+, and one Mn3+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Ca2+, one Dy3+, one Ti4+, and one Mn3+ atom to form distorted OCaDyTiMn tetrahedra that share corners with two equivalent OCaDyTiMn tetrahedra and a cornercorner with one ODy2TiMn trigonal pyramid.},
doi = {10.17188/1288059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1288059
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