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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrSm3 by Materials Project

SrSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sm atoms to form SrSm12 cuboctahedra that share corners with twelve equivalent SrSm12 cuboctahedra, edges with twenty-four equivalent SmSr4Sm8 cuboctahedra, faces with six equivalent SrSm12 cuboctahedra, and faces with twelve equivalent SmSr4Sm8 cuboctahedra. All Sr–Sm bond lengths are 3.73 Å. Sm is bonded to four equivalent Sr and eight equivalent Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with twelve equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen equivalent SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen equivalent SmSr4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSm3 by Materials Project

SrSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Sm atoms to form SrSm12 cuboctahedra that share corners with four equivalent SrSm12 cuboctahedra, corners with eight equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen equivalent SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen SmSr4Sm8 cuboctahedra. All Sr–Sm bond lengths are 3.75 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Sr and eight Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with twelve equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen SmSr4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.75 Å. In the second Sm site, Sm is bonded to four equivalent Sr and eight equivalent Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with four equivalent SmSr4Sm8 cuboctahedra, corners with eight equivalent SrSm12 cuboctahedra, edges with twenty-four SmSr4Sm8 cuboctahedra, faces with six equivalent SrSm12 cuboctahedra, and faces with twelve SmSr4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSm3(NiO4)2 by Materials Project

SrSm3(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 2.38–2.72 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.72 Å. In the third Sm3+ site, 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. 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 7°. There are a spread of Ni–O bond distances ranging from 1.86–2.30 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 7°. There are a spread of Ni–O bond distances ranging from 1.94–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Sm3+, and one Ni+2.50+ atom to form distorted OSrSm4Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with four OSr2Sm3Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with sixteen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Sm3+, and two Ni+2.50+ atoms to form distorted OSrSm3Ni2 octahedra that share corners with eleven OSrSm4Ni octahedra, edges with two equivalent OSrSm3Ni2 octahedra, and faces with seven OSrSm4Ni octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗