Materials Data on ZnCr(GeO3)2 by Materials Project
CrZn(GeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with three equivalent ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.37 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent CrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four equivalent ZnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent CrO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr2+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+, one Zn2+, and one Ge4+ atom.
- 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:
- 1323055
- Report Number(s):
- mvc-8435
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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