Materials Data on Li8Pr7Ge10 by Materials Project

Abstract

Pr7Li8Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. There are two shorter (3.17 Å) and one longer (3.18 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.79 Å. In the second Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with four equivalent LiPr3Ge4 tetrahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.17 Å) and one longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.58–2.76 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.15–3.35 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Ge atoms. All Pr–Ge bond lengths are 3.23 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.14 Å) and two longer (3.18 Å) Pr–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths.