Materials Data on Mn2ZnO4 by Materials Project
ZnMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six MnO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are four shorter (2.20 Å) and two longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids.
- 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:
- 1318566
- Report Number(s):
- mvc-12563
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Mn2ZnO4 by Materials Project
Materials Data on Mn2ZnO4 by Materials Project