Materials Data on NdCO4 by Materials Project

Abstract

NdCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.67 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.61 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Nd and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Nd and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms.