Results for “NiO3” | Engineering Papers

DOE OSTI2020

Materials Data on Li2Mn(NiO3)2 by Materials Project

Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share a cornercorner with one OLi3MnNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ni4+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MnNi2 octahedra, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe(NiO3)2 by Materials Project

Li3Fe(NiO3)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.12 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.01 Å) and two longer (2.05 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Fe3+, and two equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ni3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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 Pr(NiO3)2 by Materials Project

Pr(NiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. There are four 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 12–22°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 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 14–22°. There are a spread of Ni–O bond distances ranging from 1.97–2.04 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiO3 by Materials Project

NiO3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two water molecules and one NiO2 sheet oriented in the (0, 0, 1) direction. In the NiO2 sheet, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ni–O bond lengths are 1.81 Å. O is bonded in a linear geometry to two equivalent Ni atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Co(NiO3)2 by Materials Project

Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.09 Å) and three longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.14 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.99 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗

DOE OSTI2020