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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Sm(FeO4)2 by Materials Project

Sr3Sm(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.90–2.36 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five shorter (1.97 Å) and one longer (2.06 Å) Fe–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr4SmFe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Sm, and one Fe atom to form distorted OSr4SmFe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Sm, and two Fe atoms to form distorted OSr3SmFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3SmFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sm by Materials Project

Sr3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Sm atoms to form distorted SrSr8Sm4 cuboctahedra that share corners with four equivalent SmSr12 cuboctahedra, corners with fourteen equivalent SrSr8Sm4 cuboctahedra, edges with six equivalent SmSr12 cuboctahedra, edges with twelve equivalent SrSr8Sm4 cuboctahedra, faces with four equivalent SmSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Sm4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.96–4.22 Å. There are two shorter (3.99 Å) and two longer (4.09 Å) Sr–Sm bond lengths. Sm is bonded to twelve equivalent Sr atoms to form SmSr12 cuboctahedra that share corners with six equivalent SmSr12 cuboctahedra, corners with twelve equivalent SrSr8Sm4 cuboctahedra, edges with eighteen equivalent SrSr8Sm4 cuboctahedra, faces with eight equivalent SmSr12 cuboctahedra, and faces with twelve equivalent SrSr8Sm4 cuboctahedra.

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↗