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DOE OSTI2020

Materials Data on Sr3Pa by Materials Project

Sr3Pa is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Pa atoms to form distorted SrSr8Pa4 cuboctahedra that share corners with twelve equivalent SrSr8Pa4 cuboctahedra, edges with eight equivalent PaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Pa4 cuboctahedra, faces with four equivalent PaSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Pa4 cuboctahedra. All Sr–Sr bond lengths are 3.99 Å. All Sr–Pa bond lengths are 3.99 Å. Pa is bonded to twelve equivalent Sr atoms to form PaSr12 cuboctahedra that share corners with twelve equivalent PaSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Pa4 cuboctahedra, faces with six equivalent PaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Pa4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrPa3 by Materials Project

SrPa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Pa atoms to form SrPa12 cuboctahedra that share corners with four equivalent SrPa12 cuboctahedra, corners with eight equivalent PaSr4Pa8 cuboctahedra, edges with eight equivalent SrPa12 cuboctahedra, edges with sixteen equivalent PaSr4Pa8 cuboctahedra, faces with four equivalent SrPa12 cuboctahedra, and faces with fourteen PaSr4Pa8 cuboctahedra. There are eight shorter (3.37 Å) and four longer (3.39 Å) Sr–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Sr and eight Pa atoms to form distorted PaSr4Pa8 cuboctahedra that share corners with twelve equivalent PaSr4Pa8 cuboctahedra, edges with eight equivalent SrPa12 cuboctahedra, edges with sixteen PaSr4Pa8 cuboctahedra, faces with four equivalent SrPa12 cuboctahedra, and faces with fourteen PaSr4Pa8 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.39 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Sr and eight equivalent Pa atoms to form distorted PaSr4Pa8 cuboctahedra that share corners with four equivalent PaSr4Pa8 cuboctahedra, corners with eight equivalent SrPa12 cuboctahedra, edges with twenty-four PaSr4Pa8 cuboctahedra, faces with six equivalent SrPa12 cuboctahedra, and faces with twelve PaSr4Pa8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3Pa by Materials Project

Sr3Pa 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 to four equivalent Sr and four equivalent Pa atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Pa4 tetrahedra. All Sr–Sr bond lengths are 3.88 Å. All Sr–Pa bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Pa atoms. All Sr–Pa bond lengths are 4.48 Å. Pa is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗