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Title: Materials Data on Ba5Gd8Zn4O21 by Materials Project

Abstract

Ba5Gd8Zn4O21 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 2.68–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.46 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five GdO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a facefacemore » with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.33–2.57 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four GdO7 pentagonal bipyramids, edges with three GdO7 pentagonal bipyramids, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 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 Gd3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdZn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-16538
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; Ba5Gd8Zn4O21; Ba-Gd-O-Zn
OSTI Identifier:
1191986
DOI:
10.17188/1191986

Citation Formats

The Materials Project. Materials Data on Ba5Gd8Zn4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191986.
The Materials Project. Materials Data on Ba5Gd8Zn4O21 by Materials Project. United States. doi:10.17188/1191986.
The Materials Project. 2020. "Materials Data on Ba5Gd8Zn4O21 by Materials Project". United States. doi:10.17188/1191986. https://www.osti.gov/servlets/purl/1191986. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1191986,
title = {Materials Data on Ba5Gd8Zn4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Gd8Zn4O21 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 2.68–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.46 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five GdO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.33–2.57 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four GdO7 pentagonal bipyramids, edges with three GdO7 pentagonal bipyramids, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 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 Gd3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdZn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1191986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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