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Title: Materials Data on CaYMn2O6 by Materials Project

Abstract

CaYMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra.

Publication Date:
Other Number(s):
mp-1227126
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; CaYMn2O6; Ca-Mn-O-Y
OSTI Identifier:
1729619
DOI:
https://doi.org/10.17188/1729619

Citation Formats

The Materials Project. Materials Data on CaYMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729619.
The Materials Project. Materials Data on CaYMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1729619
The Materials Project. 2020. "Materials Data on CaYMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1729619. https://www.osti.gov/servlets/purl/1729619. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1729619,
title = {Materials Data on CaYMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaYMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra.},
doi = {10.17188/1729619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}