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3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrSmCoO4 by Materials Project

SrSmCoO4 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 2.41–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Co–O bond distances ranging from 1.91–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Sm3+, and one Co3+ atom to form distorted OSrSm4Co octahedra that share corners with seventeen OSr2Sm2Co2 octahedra, edges with eight OSrSm4Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Sm3+, and one Co3+ atom to form distorted OSr4SmCo octahedra that share corners with seventeen OSr2Sm2Co2 octahedra, edges with eight OSrSm4Co octahedra, and faces with four equivalent OSr2Sm2Co2 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 Sm3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sm(CoO4)2 by Materials Project

Sr3Sm(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 2.48–2.70 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 2.47–2.73 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 2.43–2.71 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.70 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 4°. There are a spread of Co–O bond distances ranging from 1.92–2.24 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 4°. There are a spread of Co–O bond distances ranging from 1.88–2.01 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 OSr3SmCo2 octahedra, edges with eight OSr4SmCo octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Sm3+, and one Co+3.50+ atom to form distorted OSr4SmCo octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Sm3+, and one Co+3.50+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Sm3+, and one Co+3.50+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to three Sr2+, one Sm3+, and two Co+3.50+ atoms to form distorted OSr3SmCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3SmCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 4–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSmCoO4 by Materials Project

SrSmCoO4 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 2.41–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 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 1.90–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Co3+ atoms to form distorted OSr2Sm2Co2 octahedra that share corners with fourteen OSr2Sm3Co octahedra, edges with two equivalent OSr2Sm2Co2 octahedra, and faces with eight OSr2Sm3Co octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Sm3+, and one Co3+ atom to form distorted OSr2Sm3Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Sm3+, and one Co3+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗