Materials Data on Nd5Mn8(PbO8)3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1705002
- Report Number(s):
- mp-1210163
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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