Materials Data on Cu4Si(GeO4)3 by Materials Project

Abstract

Cu4Si(GeO4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Cu4Si(GeO4)3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 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 corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.69 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.