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Title: Materials Data on Sm2Zr8O19 by Materials Project

Abstract

Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.36 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded tomore » four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSm2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with two equivalent OSm2Zr2 tetrahedra. In the seventh 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 OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1173100
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; Sm2Zr8O19; O-Sm-Zr
OSTI Identifier:
1681494
DOI:
https://doi.org/10.17188/1681494

Citation Formats

The Materials Project. Materials Data on Sm2Zr8O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681494.
The Materials Project. Materials Data on Sm2Zr8O19 by Materials Project. United States. doi:https://doi.org/10.17188/1681494
The Materials Project. 2020. "Materials Data on Sm2Zr8O19 by Materials Project". United States. doi:https://doi.org/10.17188/1681494. https://www.osti.gov/servlets/purl/1681494. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681494,
title = {Materials Data on Sm2Zr8O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.36 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSm2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with two equivalent OSm2Zr2 tetrahedra. In the seventh 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 OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.},
doi = {10.17188/1681494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}