Materials Data on Nd3Sb4Pt7 by Materials Project

Abstract

Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.