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Materials Data on MnInCuTe3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1653063· OSTI ID:1653063
MnCuInTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with five equivalent CuTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.73 Å) Mn–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.62 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent CuTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+, two equivalent Cu1+, and one In3+ atom to form corner-sharing TeMnInCu2 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mn2+, one Cu1+, and one In3+ atom to form corner-sharing TeMn2InCu tetrahedra. In the third Te2- site, Te2- is bonded to one Mn2+, one Cu1+, and two equivalent In3+ atoms to form corner-sharing TeMnIn2Cu tetrahedra.
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:
1653063
Report Number(s):
mp-1221781
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cu-In-Mn-Te
MnInCuTe3
crystal structure