Materials Data on MgMo3O7 by Materials Project
MgMo3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with seven MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with three equivalent MgO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with three MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four equivalent MoO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.84–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo4+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMgMo3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1323503
- Report Number(s):
- mvc-9231
- Country of Publication:
- United States
- Language:
- English
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