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Title: Materials Data on Sr2CaIrO6 by Materials Project

Abstract

Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.

Authors:
Contributors:
Researcher:
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:
1190988
Report Number(s):
mp-15002
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; Sr2CaIrO6; Ca-Ir-O-Sr

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2CaIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190988.
Persson, Kristin, & Project, Materials. Materials Data on Sr2CaIrO6 by Materials Project. United States. doi:10.17188/1190988.
Persson, Kristin, and Project, Materials. Fri . "Materials Data on Sr2CaIrO6 by Materials Project". United States. doi:10.17188/1190988. https://www.osti.gov/servlets/purl/1190988.
@article{osti_1190988,
title = {Materials Data on Sr2CaIrO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.},
doi = {10.17188/1190988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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