Materials Data on CaNd3Cr4O16 by Materials Project

Abstract

CaNd3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.50 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–O bond length. In the second Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom.