Materials Data on Mg(NiO2)2 by Materials Project
Mg(NiO2)2 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 to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–17°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.87–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form OMgNi3 trigonal pyramids that share corners with four OMg2Ni3 trigonal bipyramids, corners with three equivalent OMgNi3 trigonal pyramids, and edges with four OMg2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Ni3+ atoms to form OMg2Ni3 trigonal bipyramids that share corners with five OMg2Ni3 trigonal bipyramids, corners with two equivalent OMgNi3 trigonal pyramids, edges with four OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and three Ni3+ atoms to form OMg2Ni3 trigonal bipyramids that share corners with five OMg2Ni3 trigonal bipyramids, corners with two equivalent OMgNi3 trigonal pyramids, edges with four OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 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:
- 1318675
- Report Number(s):
- mvc-12895
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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