Materials Data on V7C2(NO8)2 by Materials Project

Abstract

V7O16(CN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and two V7O16 sheets oriented in the (0, 0, 1) direction. In each V7O16 sheet, there are seven inequivalent V+4.29+ sites. In the first V+4.29+ site, V+4.29+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the second V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.02 Å. In the third V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.01 Å. In the fourth V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. In the fifth V+4.29+ site, V+4.29+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) V–O bond length. In the sixth V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.02 Å. In the seventh V+4.29+ site, V+4.29+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.49 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom.