Materials Data on Mg2NiSbO6 by Materials Project
Mg2NiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.66 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.66 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ni–O bond distances ranging from 1.93–2.14 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ni3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+, one Ni3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ni2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ni3+ atoms to form distorted OMg2Ni2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ni2 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:
- 1319265
- Report Number(s):
- mvc-14606
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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