DOI: 10.17188/1726647
title: Materials Data on Nb3H20C5Cl7O5 by Materials Project

description: Nb3C4H16O4Cl7CH3OH crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methanol molecules and one Nb3C4H16O4Cl7 cluster. In the Nb3C4H16O4Cl7 cluster, there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form NbCl4O square pyramids that share corners with four NbCl4O square pyramids and a cornercorner with one CH3O tetrahedra. The Nb–O bond length is 2.30 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.49 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form NbCl4O square pyramids that share corners with four NbCl4O square pyramids and a cornercorner with one CH3O tetrahedra. The Nb–O bond length is 2.32 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Nb–Cl bond lengths. In the third Nb5+ site, Nb5+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.62 Å) Nb–Cl bond lengths. There are four inequivalent C+3.60- sites. In the first C+3.60- site, C+3.60- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NbCl4O square pyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+3.60- site, C+3.60- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NbCl4O square pyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C+3.60- site, C+3.60- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+3.60- site, C+3.60- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. 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 single-bond geometry to one C+3.60- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.60- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one C+3.60-, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one C+3.60-, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one C+3.60- and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C+3.60- and two H1+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms.