Materials Data on MgCr2(CuO4)2 by Materials Project
MgCr2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of Cr–O bond distances ranging from 1.66–1.71 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cr–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five CrO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Cr6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two Cu1+ 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:
- 1317855
- Report Number(s):
- mvc-10450
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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