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Title: Materials Data on Ca2SnIrO6 by Materials Project

Abstract

Ca2IrSnO6 crystallizes in the monoclinic P2_1/c 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 2.32–2.80 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. All Ir–O bond lengths are 2.04 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Sn4+ atom to form distorted corner-sharing OCa2SnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1321478
Report Number(s):
mvc-5666
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca2SnIrO6; Ca-Ir-O-Sn

Citation Formats

The Materials Project. Materials Data on Ca2SnIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321478.
The Materials Project. Materials Data on Ca2SnIrO6 by Materials Project. United States. https://doi.org/10.17188/1321478
The Materials Project. 2020. "Materials Data on Ca2SnIrO6 by Materials Project". United States. https://doi.org/10.17188/1321478. https://www.osti.gov/servlets/purl/1321478.
@article{osti_1321478,
title = {Materials Data on Ca2SnIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2IrSnO6 crystallizes in the monoclinic P2_1/c 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 2.32–2.80 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. All Ir–O bond lengths are 2.04 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Sn4+ atom to form distorted corner-sharing OCa2SnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom.},
doi = {10.17188/1321478},
url = {https://www.osti.gov/biblio/1321478}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}