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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNbCl6 by Materials Project

KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbCl6 by Materials Project

KNbCl6 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three KNbCl6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.23 Å) and six longer (3.68 Å) K–Cl bond lengths. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2Cl11 by Materials Project

KNbCl6NbCl5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbCl5 cluster and one KNbCl6 sheet oriented in the (0, 0, 1) direction. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.61 Å. There are five 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 single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the KNbCl6 sheet, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.75 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.53 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent 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 single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗