Materials Data on CsNdNb2O7 by Materials Project

Abstract

CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Nb5+ atoms.