Materials Data on NdCuPbC3O11 by Materials Project

Abstract

NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 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 one shorter (1.28 Å) and two longer (1.30 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 1.28–1.33 Å. In the third 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 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Pb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Cu3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom.