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Title: Materials Data on Ca5Gd3Ti5Mn3O24 by Materials Project

Abstract

Ca5Gd3Ti5Mn3O24 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 2.33–2.75 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 2.31–2.73 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 2.31–2.72 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 2.37–2.74 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 Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.68 Å. In the secondmore » Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.63 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.71 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 1.87–2.18 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 23–33°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 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 29–34°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 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 23–31°. There are a spread of Ti–O bond distances ranging from 1.89–2.18 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 24–34°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 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 1.92–2.16 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 1.89–2.19 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 25–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 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 Gd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OGd2TiMn trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 Gd3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom. 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 one Ca2+, two Gd3+, and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 Gd3+ and two Mn3+ atoms to form distorted OGd2Mn2 tetrahedra that share a cornercorner with one OCaGdTiMn tetrahedra and corners with two equivalent OGd2TiMn trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaGdTiMn tetrahedra. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 three Gd3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Gd3+, one Ti4+, and one Mn3+ atom. 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 Gd3+, 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 Gd3+, 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 in a 4-coordinate geometry to one Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744410
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; Ca5Gd3Ti5Mn3O24; Ca-Gd-Mn-O-Ti
OSTI Identifier:
1288237
DOI:
https://doi.org/10.17188/1288237

Citation Formats

The Materials Project. Materials Data on Ca5Gd3Ti5Mn3O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288237.
The Materials Project. Materials Data on Ca5Gd3Ti5Mn3O24 by Materials Project. United States. doi:https://doi.org/10.17188/1288237
The Materials Project. 2020. "Materials Data on Ca5Gd3Ti5Mn3O24 by Materials Project". United States. doi:https://doi.org/10.17188/1288237. https://www.osti.gov/servlets/purl/1288237. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1288237,
title = {Materials Data on Ca5Gd3Ti5Mn3O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Gd3Ti5Mn3O24 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 2.33–2.75 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 2.31–2.73 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 2.31–2.72 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 2.37–2.74 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 Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.63 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.71 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 1.87–2.18 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 23–33°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 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 29–34°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 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 23–31°. There are a spread of Ti–O bond distances ranging from 1.89–2.18 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 24–34°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 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 1.92–2.16 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 1.89–2.19 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 25–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 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 Gd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OGd2TiMn trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 Gd3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom. 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 one Ca2+, two Gd3+, and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 Gd3+ and two Mn3+ atoms to form distorted OGd2Mn2 tetrahedra that share a cornercorner with one OCaGdTiMn tetrahedra and corners with two equivalent OGd2TiMn trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaGdTiMn tetrahedra. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Gd3+, 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 three Gd3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Gd3+, one Ti4+, and one Mn3+ atom. 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 Gd3+, 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 Gd3+, 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 in a 4-coordinate geometry to one Ca2+, one Gd3+, one Ti4+, and one Mn3+ atom.},
doi = {10.17188/1288237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}