Materials Data on K(Nb2Cl5)4 by Materials Project

Abstract

K(Nb2Cl5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.49 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.49 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.48 Å. There are fourteen inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.70 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the third Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the fourth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.64 Å. In the sixth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In the seventh Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eighth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the ninth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the tenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eleventh Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the twelfth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.78 Å. In the thirteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.67 Å. In the fourteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.70 Å) Nb–Cl bond lengths. There are thirty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two Nb+2.38+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted linear geometry to two K1+ and two Nb+2.38+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Nb+2.38+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two K1+ and two equivalent Nb+2.38+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirtieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirty-first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms.