Materials Data on Mn3Ni4Sb by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1672211· OSTI ID:1672211

Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn, eight Ni, and two equivalent Sb atoms. Both Mn–Mn bond lengths are 2.81 Å. There are four shorter (2.58 Å) and four longer (2.60 Å) Mn–Ni bond lengths. Both Mn–Sb bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Mn and eight Ni atoms. There are a spread of Mn–Ni bond distances ranging from 2.51–2.66 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.56–2.74 Å. Both Mn–Sb bond lengths are 2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.66 Å. Sb is bonded to four Mn and eight Ni atoms to form a mixture of corner, edge, and face-sharing SbMn4Ni8 cuboctahedra.

• 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: 1672211
• Report Number(s): mp-1222167
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-Ni-Sb
Mn3Ni4Sb
crystal structure