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Title: Materials Data on Ba5Er8Zn4O21 by Materials Project

Abstract

Ba5Er8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.42 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a facefacemore » with one ZnO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.28–2.47 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6416
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; Ba5Er8Zn4O21; Ba-Er-O-Zn
OSTI Identifier:
1280049
DOI:
10.17188/1280049

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba5Er8Zn4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280049.
Persson, Kristin, & Project, Materials. Materials Data on Ba5Er8Zn4O21 by Materials Project. United States. doi:10.17188/1280049.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba5Er8Zn4O21 by Materials Project". United States. doi:10.17188/1280049. https://www.osti.gov/servlets/purl/1280049. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1280049,
title = {Materials Data on Ba5Er8Zn4O21 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba5Er8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.42 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.28–2.47 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1280049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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