Materials Data on Nd10As8Au3O10 by Materials Project

Abstract

Nd10Au3As8O10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent As2- and four equivalent O2- atoms. All Nd–As bond lengths are 3.32 Å. All Nd–O bond lengths are 2.39 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to three As2- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.21–3.37 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent As2- atoms. All Au–As bond lengths are 2.58 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four As2- atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Au–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, two Au2+, and one As2- atom. The As–As bond length is 2.60 Å. In the second As2- site, As2- is bonded in a 6-coordinate geometry to four Nd3+, one Au2+, and one As2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing ONd4 tetrahedra.