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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 Sr3La by Materials Project

LaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent La atoms. All Sr–Sr bond lengths are 3.97 Å. All Sr–La bond lengths are 3.97 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent La atoms. All Sr–La bond lengths are 4.59 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

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↗