Materials Data on Cs2V5H5O16 by Materials Project
Cs2V5H5O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth 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 (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two V5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three V5+ atoms. In the sixth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two V5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two H1+ atoms.