Materials Data on KNbCl6 by Materials Project

Abstract

KNbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.94 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three KCl12 cuboctahedra, faces with four KCl12 cuboctahedra, and faces with four NbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.35–3.66 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.34–3.77 Å. In the fourth K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three KCl12 cuboctahedra, faces with two equivalent KCl12 cuboctahedra, and faces with four NbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.30–3.70 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share faces with three KCl12 cuboctahedra. There are a spread of Nb–Cl bond distances ranging from 2.30–2.50 Å. In the second Nb5+ site, Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share faces with four KCl12 cuboctahedra. There are a spread of Nb–Cl bond distances ranging from 2.31–2.52 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.31–2.48 Å. In the fourth Nb5+ site, Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share a faceface with one KCl12 cuboctahedra. There are a spread of Nb–Cl bond distances ranging from 2.33–2.50 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Nb5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the twentieth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the twenty-second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.