Materials Data on Sc2GeO5 by Materials Project
Sc2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with two GeO4 tetrahedra, edges with four ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.22 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of Sc–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom.