Materials Data on NaNi2H3(SeO5)2 by Materials Project
NaNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.34 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Se6+ atom.
- 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:
- 1747886
- Report Number(s):
- mp-1221027
- Country of Publication:
- United States
- Language:
- English
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