Materials Data on PrTh by Materials Project

Abstract

ThPr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Pr atoms to form ThPr6Th6 cuboctahedra that share corners with twelve ThPr6Th6 cuboctahedra, edges with twelve ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent ThPr6Th6 cuboctahedra, and faces with twelve PrPr6Th6 cuboctahedra. All Th–Th bond lengths are 3.60 Å. All Th–Pr bond lengths are 3.66 Å. In the second Th site, Th is bonded to ten equivalent Th and six Pr atoms to form ThPr6Th10 cuboctahedra that share corners with ten PrPr6Th6 cuboctahedra, corners with twelve ThPr6Th6 cuboctahedra, edges with eight PrPr6Th6 cuboctahedra, edges with sixteen ThPr6Th6 cuboctahedra, faces with sixteen equivalent ThPr6Th10 cuboctahedra, and faces with eighteen PrPr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.60–7.21 Å. All Th–Pr bond lengths are 3.66 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with twelve PrPr6Th6 cuboctahedra, edges with twelve equivalent ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with twelve equivalent ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Th bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.60 Å. In the third Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å.