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Title: Materials Data on Sr2TmCu2(BiO4)2 by Materials Project

Abstract

Sr2TmCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.37 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.50 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tm3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and fivemore » equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–25°.« less

Authors:
Publication Date:
Other Number(s):
mp-1208757
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; Sr2TmCu2(BiO4)2; Bi-Cu-O-Sr-Tm
OSTI Identifier:
1758324
DOI:
https://doi.org/10.17188/1758324

Citation Formats

The Materials Project. Materials Data on Sr2TmCu2(BiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758324.
The Materials Project. Materials Data on Sr2TmCu2(BiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758324
The Materials Project. 2020. "Materials Data on Sr2TmCu2(BiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758324. https://www.osti.gov/servlets/purl/1758324. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758324,
title = {Materials Data on Sr2TmCu2(BiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2TmCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.37 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.50 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tm3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–25°.},
doi = {10.17188/1758324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}