Materials Data on K3Nd3I10 by Materials Project

Abstract

K3Nd3I10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.56–4.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.44–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.56–3.98 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Nd–I bond distances ranging from 3.15–3.42 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.14–3.77 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.18–3.30 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the second I1- site, I1- is bonded to three K1+ and one Nd+2.33+ atom to form a mixture of distorted edge and corner-sharing IK3Nd trigonal pyramids. In the third I1- site, I1- is bonded to two K1+ and two Nd+2.33+ atoms to form a mixture of distorted edge and corner-sharing IK2Nd2 tetrahedra. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Nd+2.33+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nd+2.33+ atoms. In the tenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms.