Materials Data on CaCu(GeO3)2 by Materials Project
CaCuGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.52 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 CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent GeO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ge–O bond distances ranging from 1.81–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Cu2+, and one Ge4+ atom to form distorted corner-sharing OCaCu2Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, 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:
- 1281235
- Report Number(s):
- mp-6537
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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