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DOE OSTI2020

Materials Data on CeEr3 by Materials Project

Er3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen equivalent ErCe4Er8 cuboctahedra. All Er–Er bond lengths are 3.51 Å. All Er–Ce bond lengths are 3.51 Å. Ce is bonded to twelve equivalent Er atoms to form CeEr12 cuboctahedra that share corners with twelve equivalent CeEr12 cuboctahedra, edges with twenty-four equivalent ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve equivalent ErCe4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Er by Materials Project

ErCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ce atoms to form ErCe12 cuboctahedra that share corners with four equivalent ErCe12 cuboctahedra, corners with eight equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.45 Å) Er–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Er and eight Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with four equivalent CeCe8Er4 cuboctahedra, corners with eight equivalent ErCe12 cuboctahedra, edges with twenty-four CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve CeCe8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr3 by Materials Project

Er3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.52 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with four equivalent ErCe4Er8 cuboctahedra, corners with eight equivalent CeEr12 cuboctahedra, edges with twenty-four ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve ErCe4Er8 cuboctahedra. All Er–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Er atoms to form CeEr12 cuboctahedra that share corners with four equivalent CeEr12 cuboctahedra, corners with eight equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr by Materials Project

ErCe is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with fifteen ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. There are three shorter (3.48 Å) and six longer (3.55 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.46 Å. In the second Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the third Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with nine CeCe6Er6 cuboctahedra, edges with nine CeCe9Er3 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Ce bond lengths are 3.46 Å. In the fourth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the fifth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with twelve ErCe3Er9 cuboctahedra, edges with six equivalent ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with eight ErCe3Er9 cuboctahedra, and faces with twelve CeCe9Er3 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.55 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe6Er6 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the third Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with three equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the fourth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å. In the fifth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗