Materials Data on Ca(ZnSb)2 by Materials Project
CaZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Zn4 pentagonal bipyramids.
- 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:
- 1287969
- Report Number(s):
- mp-7429
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Yb(ZnSb)2 by Materials Project
Materials Data on Ca2ZnSb2 by Materials Project
Materials Data on Sr(ZnSb)2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1666569
Materials Data on Ca2ZnSb2 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1690814
Materials Data on Sr(ZnSb)2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1287971