Materials Data on Ti2CoNiSn2 by Materials Project
Ti2CoNiSn2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four Sn atoms. The Ti–Co bond length is 2.65 Å. All Ti–Ni bond lengths are 2.65 Å. There are three shorter (2.67 Å) and one longer (2.68 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.66 Å. The Ti–Ni bond length is 2.65 Å. There are one shorter (2.63 Å) and three longer (2.64 Å) Ti–Sn bond lengths. Co is bonded to four Ti atoms to form distorted CoTi4 tetrahedra that share corners with four equivalent SnTi4 tetrahedra, corners with six equivalent CoTi4 tetrahedra, corners with six equivalent NiTi4 tetrahedra, and edges with six SnTi4 tetrahedra. Ni is bonded to four Ti atoms to form distorted NiTi4 tetrahedra that share corners with four equivalent SnTi4 tetrahedra, corners with six equivalent CoTi4 tetrahedra, corners with six equivalent NiTi4 tetrahedra, and edges with six SnTi4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four Ti atoms to form distorted SnTi4 tetrahedra that share corners with four equivalent NiTi4 tetrahedra, corners with twelve SnTi4 tetrahedra, edges with three equivalent CoTi4 tetrahedra, and edges with three equivalent NiTi4 tetrahedra. In the second Sn site, Sn is bonded to four Ti atoms to form distorted SnTi4 tetrahedra that share corners with four equivalent CoTi4 tetrahedra, corners with twelve SnTi4 tetrahedra, edges with three equivalent CoTi4 tetrahedra, and edges with three equivalent NiTi4 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:
- 1690524
- Report Number(s):
- mp-1217160
- Country of Publication:
- United States
- Language:
- English
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