Materials Data on Ge3Rh2Se3 by Materials Project
Rh2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.45 Å. All Rh–Se bond lengths are 2.52 Å. In the second Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.44 Å. All Rh–Se bond lengths are 2.52 Å. In the third Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.41 Å) and two longer (2.43 Å) Rh–Ge bond lengths. There are a spread of Rh–Se bond distances ranging from 2.53–2.55 Å. In the fourth Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Rh–Ge bond distances ranging from 2.42–2.44 Å. There are a spread of Rh–Se bond distances ranging from 2.53–2.56 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.57 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.57 Å) and one longer (2.71 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the second Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the third Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the fourth Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.