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Title: Materials Data on Ba5Nd8Mn4O21 by Materials Project

Abstract

Ba5Nd8Mn4O21 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 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (3.04 Å) Ba–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent NdO7 pentagonal bipyramids and edges with two equivalent NdO7more » pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.20 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 Nd3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Nd3+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OBa4NdMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form distorted corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-19460
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; Ba5Nd8Mn4O21; Ba-Mn-Nd-O
OSTI Identifier:
1194471
DOI:
https://doi.org/10.17188/1194471

Citation Formats

The Materials Project. Materials Data on Ba5Nd8Mn4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194471.
The Materials Project. Materials Data on Ba5Nd8Mn4O21 by Materials Project. United States. doi:https://doi.org/10.17188/1194471
The Materials Project. 2020. "Materials Data on Ba5Nd8Mn4O21 by Materials Project". United States. doi:https://doi.org/10.17188/1194471. https://www.osti.gov/servlets/purl/1194471. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1194471,
title = {Materials Data on Ba5Nd8Mn4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Nd8Mn4O21 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 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (3.04 Å) Ba–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent NdO7 pentagonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.20 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 Nd3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Nd3+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OBa4NdMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form distorted corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1194471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}