Materials Data on Ba10Ge7O3 by Materials Project

Abstract

Ba10Ge7O3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted hexagonal planar geometry to six Ge atoms. There are four shorter (3.54 Å) and two longer (3.65 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a distorted bent 120 degrees geometry to four equivalent Ge and two equivalent O atoms. All Ba–Ge bond lengths are 3.55 Å. Both Ba–O bond lengths are 2.66 Å. In the third Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three Ge and two equivalent O atoms. There are one shorter (3.42 Å) and two longer (3.50 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.66 Å. In the fourth Ba site, Ba is bonded to twelve equivalent Ge atoms to form face-sharing BaGe12 cuboctahedra. All Ba–Ge bond lengths are 3.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to four Ba atoms to form distorted corner-sharing OBa4 tetrahedra.