Materials Data on CaPPt by Materials Project

Abstract

CaPtP crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pt and six P atoms. There are a spread of Ca–Pt bond distances ranging from 3.28–3.42 Å. There are a spread of Ca–P bond distances ranging from 3.00–3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to six Pt and four equivalent P atoms. There are a spread of Ca–Pt bond distances ranging from 3.03–3.23 Å. All Ca–P bond lengths are 3.03 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–P bond distances ranging from 2.30–2.45 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. There are a spread of Pt–P bond distances ranging from 2.30–2.44 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Ca and three Pt atoms to form a mixture of distorted face, edge, and corner-sharing PCa4Pt3 pentagonal bipyramids. In the second P site, P is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.