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DOE OSTI2020

Materials Data on SrCe3 by Materials Project

SrCe3 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 Ce atoms to form SrCe12 cuboctahedra that share corners with six equivalent SrCe12 cuboctahedra, corners with twelve equivalent CeSr4Ce8 cuboctahedra, edges with eighteen CeSr4Ce8 cuboctahedra, faces with eight equivalent SrCe12 cuboctahedra, and faces with twelve CeSr4Ce8 cuboctahedra. All Sr–Ce bond lengths are 3.69 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Sr and eight Ce atoms to form distorted CeSr4Ce8 cuboctahedra that share corners with four equivalent SrCe12 cuboctahedra, corners with fourteen CeSr4Ce8 cuboctahedra, edges with six equivalent SrCe12 cuboctahedra, edges with twelve CeSr4Ce8 cuboctahedra, faces with four equivalent SrCe12 cuboctahedra, and faces with sixteen CeSr4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.38–4.00 Å. In the second Ce site, Ce is bonded to four equivalent Sr and eight equivalent Ce atoms to form distorted CeSr4Ce8 cuboctahedra that share corners with four equivalent SrCe12 cuboctahedra, corners with fourteen CeSr4Ce8 cuboctahedra, edges with six equivalent SrCe12 cuboctahedra, edges with twelve equivalent CeSr4Ce8 cuboctahedra, faces with four equivalent SrCe12 cuboctahedra, and faces with sixteen CeSr4Ce8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3Ce by Materials Project

Sr3Ce 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 Ce atoms to form distorted SrSr8Ce4 cuboctahedra that share corners with four equivalent CeSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ce4 cuboctahedra, edges with six equivalent CeSr12 cuboctahedra, edges with twelve equivalent SrSr8Ce4 cuboctahedra, faces with four equivalent CeSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ce4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.00–4.19 Å. There are two shorter (3.98 Å) and two longer (4.10 Å) Sr–Ce bond lengths. Ce is bonded to twelve equivalent Sr atoms to form CeSr12 cuboctahedra that share corners with six equivalent CeSr12 cuboctahedra, corners with twelve equivalent SrSr8Ce4 cuboctahedra, edges with eighteen equivalent SrSr8Ce4 cuboctahedra, faces with eight equivalent CeSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCe3 by Materials Project

SrCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ce atoms to form SrCe12 cuboctahedra that share corners with twelve equivalent SrCe12 cuboctahedra, edges with twenty-four equivalent CeSr4Ce8 cuboctahedra, faces with six equivalent SrCe12 cuboctahedra, and faces with twelve equivalent CeSr4Ce8 cuboctahedra. All Sr–Ce bond lengths are 3.58 Å. Ce is bonded to four equivalent Sr and eight equivalent Ce atoms to form CeSr4Ce8 cuboctahedra that share corners with twelve equivalent CeSr4Ce8 cuboctahedra, edges with eight equivalent SrCe12 cuboctahedra, edges with sixteen equivalent CeSr4Ce8 cuboctahedra, faces with four equivalent SrCe12 cuboctahedra, and faces with fourteen equivalent CeSr4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗