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Title: Materials Data on SrCaHf2O6 by Materials Project

Abstract

SrCaHf2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-1218419
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; SrCaHf2O6; Ca-Hf-O-Sr
OSTI Identifier:
1747221
DOI:
https://doi.org/10.17188/1747221

Citation Formats

The Materials Project. Materials Data on SrCaHf2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747221.
The Materials Project. Materials Data on SrCaHf2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1747221
The Materials Project. 2020. "Materials Data on SrCaHf2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1747221. https://www.osti.gov/servlets/purl/1747221. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747221,
title = {Materials Data on SrCaHf2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaHf2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Hf4+ atoms.},
doi = {10.17188/1747221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}