DOI: 10.17188/1710796
title: Materials Data on K2Nb3H11C5(Cl3O4)2 by Materials Project

description: K2Nb3C5H11(O4Cl3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.88 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+, six O2-, and three Cl1- atoms. The K–H bond length is 3.07 Å. There are a spread of K–O bond distances ranging from 2.76–3.25 Å. There are a spread of K–Cl bond distances ranging from 3.39–3.77 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.27 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.27 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Nb–Cl bond lengths. In the third Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.22 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Nb–Cl bond lengths. There are five inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+1.20- site, C+1.20- 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 fifth C+1.20- site, C+1.20- 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 eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. 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 C+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.20- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.20- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one C+1.20-, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one C+1.20-, and one H1+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and 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 one K1+ and two Nb5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms.