Materials Data on VH20C2S2N6O13 by Materials Project

Abstract

VH8S2O13(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight guanidinium molecules and two VH8S2O13 sheets oriented in the (0, 0, 1) direction. In each VH8S2O13 sheet, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.29 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms.