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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3Th by Materials Project

ThY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Y atoms to form ThY12 cuboctahedra that share corners with six equivalent ThY12 cuboctahedra, corners with twelve equivalent YY8Th4 cuboctahedra, edges with eighteen equivalent YY8Th4 cuboctahedra, faces with eight equivalent ThY12 cuboctahedra, and faces with twelve equivalent YY8Th4 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Th–Y bond lengths. Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with fourteen equivalent YY8Th4 cuboctahedra, edges with six equivalent ThY12 cuboctahedra, edges with twelve equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with sixteen equivalent YY8Th4 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.65 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Th by Materials Project

ThY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Y atoms to form ThY12 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with eight equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are eight shorter (3.58 Å) and four longer (3.61 Å) Th–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Th and eight Y atoms to form YY8Th4 cuboctahedra that share corners with twelve equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.61 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent YY8Th4 cuboctahedra, corners with eight equivalent ThY12 cuboctahedra, edges with twenty-four YY8Th4 cuboctahedra, faces with six equivalent ThY12 cuboctahedra, and faces with twelve YY8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Th–Th bond lengths are 3.46 Å. All Th–Y bond lengths are 3.49 Å. Y is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Y–Y bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with eighteen equivalent ThY6Th6 cuboctahedra, edges with six equivalent ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with eight equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with eighteen equivalent YY6Th6 cuboctahedra, edges with six equivalent YY6Th6 cuboctahedra, edges with twelve equivalent ThY6Th6 cuboctahedra, faces with eight equivalent YY6Th6 cuboctahedra, and faces with twelve equivalent ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with twelve ThY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the second Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the third Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with twelve YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve YY6Th6 cuboctahedra, faces with six equivalent YY6Th6 cuboctahedra, and faces with twelve ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.56 Å. In the second Y site, Y is bonded to six Th and ten equivalent Y atoms to form YY10Th6 cuboctahedra that share corners with ten ThY6Th6 cuboctahedra, corners with twelve YY6Th6 cuboctahedra, edges with eight ThY6Th6 cuboctahedra, edges with sixteen YY6Th6 cuboctahedra, faces with sixteen equivalent YY10Th6 cuboctahedra, and faces with eighteen ThY6Th6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–7.12 Å.

36 MATERIALS SCIENCE↗