Materials Data on SrNd3(NiO4)2 by Materials Project

SrNd3(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 2.42–2.73 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 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 6°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 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 6°. There are a spread of Ni–O bond distances ranging from 1.87–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Ni+2.50+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with four OSr2Nd3Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with sixteen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two Ni+2.50+ atoms to form distorted OSrNd3Ni2 octahedra that share corners with eleven OSrNd4Ni octahedra, edges with two equivalent OSrNd3Ni2 octahedra, and faces with seven OSrNd4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–54°.