U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn5BPd15 by Materials Project
Abstract
Mn5Pd15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with six MnPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Mn–Pd bond distances ranging from 2.75–2.93 Å. In the second Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are a spread of Mn–Pd bond distances ranging from 2.77–2.86 Å. In the third Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with eight equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.86 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221871
- 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; Mn5BPd15; B-Mn-Pd
- OSTI Identifier:
- 1722049
- DOI:
- https://doi.org/10.17188/1722049
Citation Formats
The Materials Project. Materials Data on Mn5BPd15 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1722049.
The Materials Project. Materials Data on Mn5BPd15 by Materials Project. United States. doi:https://doi.org/10.17188/1722049
The Materials Project. 2019.
"Materials Data on Mn5BPd15 by Materials Project". United States. doi:https://doi.org/10.17188/1722049. https://www.osti.gov/servlets/purl/1722049. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722049,
title = {Materials Data on Mn5BPd15 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn5Pd15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with six MnPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Mn–Pd bond distances ranging from 2.75–2.93 Å. In the second Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are a spread of Mn–Pd bond distances ranging from 2.77–2.86 Å. In the third Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with eight equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.86 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four equivalent Mn and two equivalent B atoms. Both Pd–B bond lengths are 2.02 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Mn and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four Mn and four Pd atoms. All Pd–Pd bond lengths are 2.77 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Mn and one B atom. The Pd–B bond length is 2.07 Å. In the fifth Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with eight PdMn4Pd8 cuboctahedra, edges with eight MnPd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with five PdMn4Pd8 cuboctahedra. In the sixth Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with six PdMn4Pd8 cuboctahedra. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent MnPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1722049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}