Materials Data on Fe2Cu2Ge4O13 by Materials Project
Cu2Fe2Ge4O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
- 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:
- 1280713
- Report Number(s):
- mp-647427
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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