Materials Data on Nb5H50C12(NO7)3 by Materials Project

Abstract

Nb5H2O15(N(CH3)4)3(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules, twelve water molecules, and one Nb5H2O15 cluster. In the Nb5H2O15 cluster, there are five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.61 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nb and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded to six Nb atoms to form distorted edge-sharing ONb6 octahedra. In the fifteenth O site, O is bonded in a water-like geometry to two H atoms.