Materials Data on KNd(CO3)2 by Materials Project

Abstract

KNd(CO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom.