Materials Data on Ge6C4NO13 by Materials Project
CC3NGe6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and one Ge6O13 framework. In the Ge6O13 framework, there are six inequivalent Ge4+ sites. In the first 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 1.75–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO4 tetrahedra and corners with two equivalent GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.78 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.79–2.06 Å. In the fourth 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 1.75–1.78 Å. In the fifth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–2.43 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO4 tetrahedra and corners with two equivalent GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.