Materials Data on Ca2ScP3Pt7 by Materials Project

Abstract

Ca2ScPt7P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to nine Pt2- atoms. There are a spread of Ca–Pt bond distances ranging from 3.08–3.49 Å. Sc3+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing ScPt12 cuboctahedra. There are four shorter (2.85 Å) and eight longer (2.88 Å) Sc–Pt bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, two equivalent Sc3+, six Pt2-, and two equivalent P+2.33+ atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Pt–Pt bond lengths. Both Pt–P bond lengths are 2.46 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, two equivalent Sc3+, six Pt2-, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Ca2+ and three P+2.33+ atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ and eight Pt2- atoms. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.