Materials Data on NaNdC4O11 by Materials Project

Abstract

NaNdC4O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.92 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.98 Å. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.27 Å. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one C atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one O atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one C atom.