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

Title: Materials Data on Ca2YSbO5 by Materials Project

Abstract

Ca2YSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that sharemore » corners with two equivalent YO4 tetrahedra and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share a cornercorner with one SbO5 square pyramid, corners with two equivalent YO4 tetrahedra, and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one YO4 tetrahedra and corners with two CaO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-6159
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; Ca2YSbO5; Ca-O-Sb-Y
OSTI Identifier:
1321928
DOI:
https://doi.org/10.17188/1321928

Citation Formats

The Materials Project. Materials Data on Ca2YSbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321928.
The Materials Project. Materials Data on Ca2YSbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321928
The Materials Project. 2020. "Materials Data on Ca2YSbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321928. https://www.osti.gov/servlets/purl/1321928. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1321928,
title = {Materials Data on Ca2YSbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2YSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent YO4 tetrahedra and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share a cornercorner with one SbO5 square pyramid, corners with two equivalent YO4 tetrahedra, and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one YO4 tetrahedra and corners with two CaO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra.},
doi = {10.17188/1321928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}