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

Title: Materials Data on SrPrInO4 by Materials Project

Abstract

SrPrInO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.73 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of In–O bond distances ranging from 2.18–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted OSrPr2In2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSr2PrIn2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and two equivalent In3+ atoms to form distorted OSr2PrIn2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSrPr2In2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In themore » third O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and one In3+ atom to form distorted OSr2PrIn tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one In3+ atom to form distorted OSrPr2In tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1218169
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; SrPrInO4; In-O-Pr-Sr
OSTI Identifier:
1743717
DOI:
https://doi.org/10.17188/1743717

Citation Formats

The Materials Project. Materials Data on SrPrInO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743717.
The Materials Project. Materials Data on SrPrInO4 by Materials Project. United States. doi:https://doi.org/10.17188/1743717
The Materials Project. 2020. "Materials Data on SrPrInO4 by Materials Project". United States. doi:https://doi.org/10.17188/1743717. https://www.osti.gov/servlets/purl/1743717. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743717,
title = {Materials Data on SrPrInO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPrInO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.73 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of In–O bond distances ranging from 2.18–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted OSrPr2In2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSr2PrIn2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and two equivalent In3+ atoms to form distorted OSr2PrIn2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSrPr2In2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and one In3+ atom to form distorted OSr2PrIn tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one In3+ atom to form distorted OSrPr2In tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids.},
doi = {10.17188/1743717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}