Materials Data on MnCd3Te4 by Materials Project

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

DOI:https://doi.org/10.17188/1698512· OSTI ID:1698512

MnCd3Te4 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pmm2 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 and corners with ten CdTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.86–2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra and corners with ten CdTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two equivalent Cd2+ atoms to form corner-sharing TeMn2Cd2 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: 1698512
• Report Number(s): mp-1221667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mn-Te
MnCd3Te4
crystal structure