Materials Data on Nd3Pb3I13O40 by Materials Project

Abstract

Nd3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.81 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.