Materials Data on MgMn2O4 by Materials Project
MgMn2O4 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 two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–76°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.93–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with ten OMgMn3 trigonal pyramids and an edgeedge with one OMg2Mn2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form OMgMn3 trigonal pyramids that share corners with eight OMg2Mn2 trigonal pyramids and edges with two OMgMn3 trigonal pyramids.
- 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:
- 1295161
- Report Number(s):
- mp-1003770
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on MgMn2O4 by Materials Project
Materials Data on MgMn2O4 by Materials Project