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Title: Materials Data on Sm2Ti3(BiO6)2 by Materials Project

Abstract

Sm2Ti3(BiO6)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.48–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.94 Å) Ti–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.88 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2-more » is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557438
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sm2Ti3(BiO6)2; Bi-O-Sm-Ti
OSTI Identifier:
1269841
DOI:
https://doi.org/10.17188/1269841

Citation Formats

The Materials Project. Materials Data on Sm2Ti3(BiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269841.
The Materials Project. Materials Data on Sm2Ti3(BiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269841
The Materials Project. 2020. "Materials Data on Sm2Ti3(BiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269841. https://www.osti.gov/servlets/purl/1269841. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269841,
title = {Materials Data on Sm2Ti3(BiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Ti3(BiO6)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.48–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.94 Å) Ti–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.88 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms.},
doi = {10.17188/1269841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}