Materials Data on GeBiNO7 by Materials Project

Abstract

GeBiNO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two GeBiNO7 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.66 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ge4+ and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi5+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.