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Title: Materials Data on Nd5Mn8(PbO8)3 by Materials Project

Abstract

Nd5Mn8(PbO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.79 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.77 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.67 Å. Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with three equivalent PbO12 cuboctahedra, and faces with five NdO12 cuboctahedra.more » The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent PbO12 cuboctahedra, faces with six NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.85 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Nd3+, two equivalent Mn+3.38+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nd3+, two equivalent Mn+3.38+, and two equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210163
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; Nd5Mn8(PbO8)3; Mn-Nd-O-Pb
OSTI Identifier:
1705002
DOI:
https://doi.org/10.17188/1705002

Citation Formats

The Materials Project. Materials Data on Nd5Mn8(PbO8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705002.
The Materials Project. Materials Data on Nd5Mn8(PbO8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1705002
The Materials Project. 2020. "Materials Data on Nd5Mn8(PbO8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1705002. https://www.osti.gov/servlets/purl/1705002. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705002,
title = {Materials Data on Nd5Mn8(PbO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd5Mn8(PbO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.79 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.77 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.67 Å. Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with three equivalent PbO12 cuboctahedra, and faces with five NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent PbO12 cuboctahedra, faces with six NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.85 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Nd3+, two equivalent Mn+3.38+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nd3+, two equivalent Mn+3.38+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1705002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}