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Materials Data on SrLaNiO4 by Materials Project

LaSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one Ni3+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Ni3+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°.

36 MATERIALS SCIENCE↗

Materials Data on SrLa3(NiO4)2 by Materials Project

SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.76 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 Å. 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 corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.

36 MATERIALS SCIENCE↗

Materials Data on Sr3La(NiO4)2 by Materials Project

Sr3La(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is five shorter (1.94 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ni+3.50+ atom to form distorted OSr5Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr4LaNi octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗

Materials Data on SrLaNiO4 by Materials Project

LaSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.94–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Ni3+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSrLa4Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ni3+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSrLa4Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.

36 MATERIALS SCIENCE↗