Materials Data on Nd6In22Pt13 by Materials Project

Abstract

Nd6Pt13In22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to six Pt and nine In atoms. There are a spread of Nd–Pt bond distances ranging from 3.06–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.21–3.56 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to five Pt and five In atoms. There are a spread of Nd–Pt bond distances ranging from 2.86–3.31 Å. There are a spread of Nd–In bond distances ranging from 3.28–3.50 Å. In the third Nd site, Nd is bonded in a 2-coordinate geometry to four Pt and ten In atoms. There are two shorter (3.24 Å) and two longer (3.41 Å) Nd–Pt bond lengths. There are a spread of Nd–In bond distances ranging from 3.29–3.57 Å. There are seven inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.90 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Nd, one Pt, and five In atoms. The Pt–Pt bond length is 2.80 Å. There are a spread of Pt–In bond distances ranging from 2.76–3.04 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Nd and eight In atoms. There are a spread of Pt–In bond distances ranging from 2.79–3.15 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.92 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt site, Pt is bonded to four equivalent Nd, two equivalent Pt, and six In atoms to form distorted face-sharing PtNd4In6Pt2 cuboctahedra. There are four shorter (2.91 Å) and two longer (3.11 Å) Pt–In bond lengths. In the seventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.86 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Nd and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to three Nd and four Pt atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Nd, five Pt, and two equivalent In atoms. Both In–In bond lengths are 3.22 Å. In the fourth In site, In is bonded in a 5-coordinate geometry to one Nd, five Pt, and three In atoms. There are one shorter (3.30 Å) and two longer (3.31 Å) In–In bond lengths. In the fifth In site, In is bonded in a 3-coordinate geometry to two equivalent Nd, three Pt, and one In atom. The In–In bond length is 3.02 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Pt atoms. In the seventh In site, In is bonded in a 4-coordinate geometry to three Nd, four Pt, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the eighth In site, In is bonded in a 3-coordinate geometry to one Nd, four Pt, and six In atoms. There are one shorter (3.03 Å) and two longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four Pt, and two equivalent In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Nd, four Pt, and five In atoms. Both In–In bond lengths are 3.21 Å. In the eleventh In site, In is bonded in a 4-coordinate geometry to one Nd, four Pt, and two equivalent In atoms.