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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YNiO3 by Materials Project

YNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.93–1.99 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Ni3+ atoms to form distorted corner-sharing OY2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiO2)2 by Materials Project

Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.13 Å) and three longer (2.14 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiO2)2 by Materials Project

Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.13 Å) and three longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(NiO3)3 by Materials Project

Y2(NiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two Y3+ and two Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiO3 by Materials Project

YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiO3 by Materials Project

YNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Y–O bond lengths are 2.66 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiO2)2 by Materials Project

Y(NiO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.41 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Ni–O bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗