Materials Data on Zn3Cr12(GaSe12)2 by Materials Project
Cr12Zn3(GaSe12)2 is beta indium sulfide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.58 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with five ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.56 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Zn–Se bond lengths are 2.48 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–Se bond lengths are 2.49 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (2.47 Å) and two longer (2.50 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with ten SeCr3Ga trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with two equivalent SeCr3Ga tetrahedra, corners with four SeZnCr3 trigonal pyramids, and edges with three SeCr3Ga trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1684259
- Report Number(s):
- mp-1215748
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zn5Cr20(GaSe10)4 by Materials Project
Materials Data on Zn3Cr8FeSe16 by Materials Project