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Title: Materials Data on Sm4ZrO8 by Materials Project

Abstract

Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bondedmore » to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1173349
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; Sm4ZrO8; O-Sm-Zr
OSTI Identifier:
1729927
DOI:
https://doi.org/10.17188/1729927

Citation Formats

The Materials Project. Materials Data on Sm4ZrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729927.
The Materials Project. Materials Data on Sm4ZrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1729927
The Materials Project. 2020. "Materials Data on Sm4ZrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1729927. https://www.osti.gov/servlets/purl/1729927. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729927,
title = {Materials Data on Sm4ZrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra.},
doi = {10.17188/1729927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}