Materials Data on Mn5BPd15 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1722049· OSTI ID:1722049

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°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1722049
• Report Number(s): mp-1221871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Mn-Pd
Mn5BPd15
crystal structure