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Title: Materials Data on Ca2YMoO5 by Materials Project

Abstract

Ca2YMoO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.12–2.22 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 2.15–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and cornersmore » with eight OCa2YMo trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5990
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; Ca2YMoO5; Ca-Mo-O-Y
OSTI Identifier:
1321838
DOI:
https://doi.org/10.17188/1321838

Citation Formats

The Materials Project. Materials Data on Ca2YMoO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321838.
The Materials Project. Materials Data on Ca2YMoO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321838
The Materials Project. 2020. "Materials Data on Ca2YMoO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321838. https://www.osti.gov/servlets/purl/1321838. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1321838,
title = {Materials Data on Ca2YMoO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2YMoO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.12–2.22 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 2.15–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YMo trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms.},
doi = {10.17188/1321838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}