Materials Data on Mg(CuO2)2 by Materials Project
MgCu2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.42 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.40 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.90–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ 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:
- 1321454
- Report Number(s):
- mvc-5595
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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