DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba5Gd8Mn4O21 by Materials Project

Abstract

Ba5Gd8Mn4O21 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 2.67–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.99 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent GdO7 pentagonalmore » bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.17 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 Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdMn 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

Authors:
Publication Date:
Other Number(s):
mp-19485
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; Ba5Gd8Mn4O21; Ba-Gd-Mn-O
OSTI Identifier:
1194522
DOI:
https://doi.org/10.17188/1194522

Citation Formats

The Materials Project. Materials Data on Ba5Gd8Mn4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194522.
The Materials Project. Materials Data on Ba5Gd8Mn4O21 by Materials Project. United States. doi:https://doi.org/10.17188/1194522
The Materials Project. 2020. "Materials Data on Ba5Gd8Mn4O21 by Materials Project". United States. doi:https://doi.org/10.17188/1194522. https://www.osti.gov/servlets/purl/1194522. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1194522,
title = {Materials Data on Ba5Gd8Mn4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Gd8Mn4O21 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 2.67–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.99 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.17 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 Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdMn 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 = {10.17188/1194522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}