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DOE OSTI2020

Materials Data on Fe11(NiO3)8 by Materials Project

Fe11(NiO3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.91+ sites. In the first Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with ten NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Fe–O bond distances ranging from 1.84–1.97 Å. In the second Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the third Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fourth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the fifth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the sixth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent FeO4 trigonal pyramids, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ni–O bond distances ranging from 2.08–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six NiO6 octahedra, and faces with two equivalent FeO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.91+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.91+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.91+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.91+ and one Ni2+ atom to form distorted corner-sharing OFe3Ni tetrahedra. In the ninth O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe+2.91+ and three Ni2+ atoms. In the eleventh O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids. In the twelfth O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids.

36 MATERIALS SCIENCE↗
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 Ba2Tl2Zn3(NiO3)4 by Materials Project

Ba2Zn3Tl2(NiO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.55 Å) and four longer (2.80 Å) Ba–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There is two shorter (1.96 Å) and two longer (2.01 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted corner-sharing NiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.90–1.96 Å. In the fourth Ni3+ site, Ni3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.05 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are three shorter (2.05 Å) and one longer (2.06 Å) Zn–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.07–2.62 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–O bond distances ranging from 2.06–2.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OBa2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to five Tl1+ atoms to form a mixture of distorted edge and corner-sharing OTl5 square pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and two equivalent Ni3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm(NiO3)2 by Materials Project

SmLa(NiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.71 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.68 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.74 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ 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

Materials Data on Sr4(NiO3)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Y(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi7(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9(NiO3)7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi7(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗