Materials Data on Ca3GeO by Materials Project

Abstract

Ca3GeO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Ca–Ge bond lengths. Both Ca–O bond lengths are 2.38 Å. In the second Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Ca–Ge bond distances ranging from 3.08–3.64 Å. Both Ca–O bond lengths are 2.39 Å. Ge is bonded in a 12-coordinate geometry to twelve Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°.