Materials Data on Y2Mg3(GeO4)3 by Materials Project
Mg3Y2Ge3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.49 Å) Mg–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.45 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Y3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Y3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Y3+, and one Ge4+ atom.