Materials Data on YNiO3 by Materials Project
YNiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent NiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.43 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent NiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent NiO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There is two shorter (1.86 Å) and three longer (2.07 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ni3+ atoms to form OYNi3 trigonal pyramids that share corners with six equivalent OY3Ni tetrahedra, corners with six OYNi3 trigonal pyramids, and edges with three equivalent OY3Ni tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni3+ atoms to form OYNi3 trigonal pyramids that share corners with six equivalent OY3Ni tetrahedra, corners with six equivalent OYNi3 trigonal pyramids, and edges with three equivalent OY3Ni tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ni3+ atom to form distorted OY3Ni tetrahedra that share corners with ten OY3Ni tetrahedra, corners with four equivalent OYNi3 trigonal pyramids, edges with three equivalent OY3Ni tetrahedra, and an edgeedge with one OYNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ni3+ atom to form OY3Ni tetrahedra that share corners with ten OY3Ni tetrahedra, corners with two equivalent OYNi3 trigonal pyramids, edges with three equivalent OY3Ni tetrahedra, and edges with two equivalent OYNi3 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:
- 1320711
- Report Number(s):
- mvc-3773
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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