Materials Data on CsMnInTe3 by Materials Project

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

DOI:https://doi.org/10.17188/1747217· OSTI ID:1747217

CsMnInTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.57 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom.

• 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: 1747217
• Report Number(s): mp-1204512
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-In-Mn-Te
CsMnInTe3
crystal structure