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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrNdCoO4 by Materials Project

SrNdCoO4 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 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.75 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Nd3+, and one Co3+ atom to form distorted OSr2Nd3Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSr2Nd3Co octahedra, and faces with four equivalent OSr2Nd2Co2 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 Nd3+, and one Co3+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSr2Nd3Co octahedra, and faces with four equivalent OSr2Nd2Co2 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 Nd3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNdCoO4 by Materials Project

SrNdCoO4 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 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Co3+ atom to form distorted OSrNd4Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Co3+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 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 Nd3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd(CoO3)2 by Materials Project

SrNd(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. Nd3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.42 Å) and four longer (2.48 Å) Nd–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd(CoO4)2 by Materials Project

Sr3Nd(CoO4)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 2.52–2.72 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 2.50–2.73 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 2.42–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr4NdCo octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Co+3.50+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Co+3.50+ atoms to form distorted OSr3NdCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3NdCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 4–57°.

36 MATERIALS SCIENCE↗