DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca3Mn2SbO9 by Materials Project

Abstract

Ca3Mn2SbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.36–2.81 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 2.33–2.78 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 2.35–2.72 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 2.34–2.77 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 2.33–2.84 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 2.31–2.74 Å. There are five inequivalent Mn+4.50+ sites. In the firstmore » Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with four OCa2Sb2 tetrahedra and edges with three OCa2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent OCa3Mn2 square pyramids and corners with four OCa2MnSb tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the tenth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2Sb2 tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2MnSb tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227969
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; Ca3Mn2SbO9; Ca-Mn-O-Sb
OSTI Identifier:
1751591
DOI:
https://doi.org/10.17188/1751591

Citation Formats

The Materials Project. Materials Data on Ca3Mn2SbO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751591.
The Materials Project. Materials Data on Ca3Mn2SbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1751591
The Materials Project. 2020. "Materials Data on Ca3Mn2SbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1751591. https://www.osti.gov/servlets/purl/1751591. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751591,
title = {Materials Data on Ca3Mn2SbO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Mn2SbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.36–2.81 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 2.33–2.78 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 2.35–2.72 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 2.34–2.77 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 2.33–2.84 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 2.31–2.74 Å. There are five inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with four OCa2Sb2 tetrahedra and edges with three OCa2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent OCa3Mn2 square pyramids and corners with four OCa2MnSb tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the tenth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2Sb2 tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2MnSb tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom.},
doi = {10.17188/1751591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}