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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLa3 by Materials Project

SrLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve La atoms to form SrLa12 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with eight equivalent LaSr4La8 cuboctahedra, edges with eight equivalent SrLa12 cuboctahedra, edges with sixteen equivalent LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with fourteen LaSr4La8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.85 Å) Sr–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with twelve equivalent LaSr4La8 cuboctahedra, edges with eight equivalent SrLa12 cuboctahedra, edges with sixteen LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with fourteen LaSr4La8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.85 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Sr and eight equivalent La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent LaSr4La8 cuboctahedra, corners with eight equivalent SrLa12 cuboctahedra, edges with twenty-four LaSr4La8 cuboctahedra, faces with six equivalent SrLa12 cuboctahedra, and faces with twelve LaSr4La8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3 by Materials Project

SrLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve La atoms to form SrLa12 cuboctahedra that share corners with six equivalent SrLa12 cuboctahedra, corners with twelve LaSr4La8 cuboctahedra, edges with eighteen LaSr4La8 cuboctahedra, faces with eight equivalent SrLa12 cuboctahedra, and faces with twelve LaSr4La8 cuboctahedra. There are six shorter (3.88 Å) and six longer (3.91 Å) Sr–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å. In the second La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. Both La–La bond lengths are 3.78 Å. In the third La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3(NiO4)2 by Materials Project

SrLa3(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 2.46–2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.76 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 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 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 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 5°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.

36 MATERIALS SCIENCE↗