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Title: Materials Data on BaTm2ZnO5 by Materials Project

Abstract

BaTm2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.28–2.35 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.37 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface withmore » one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-6250
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; BaTm2ZnO5; Ba-O-Tm-Zn
OSTI Identifier:
1278286
DOI:
https://doi.org/10.17188/1278286

Citation Formats

The Materials Project. Materials Data on BaTm2ZnO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278286.
The Materials Project. Materials Data on BaTm2ZnO5 by Materials Project. United States. doi:https://doi.org/10.17188/1278286
The Materials Project. 2020. "Materials Data on BaTm2ZnO5 by Materials Project". United States. doi:https://doi.org/10.17188/1278286. https://www.osti.gov/servlets/purl/1278286. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278286,
title = {Materials Data on BaTm2ZnO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTm2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.28–2.35 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.37 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom.},
doi = {10.17188/1278286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}