Materials Data on Ca10Si3Pt7 by Materials Project

Abstract

Ca10Pt7Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five Pt+1.14- and two equivalent Si4- atoms. There are a spread of Ca–Pt bond distances ranging from 2.93–3.17 Å. Both Ca–Si bond lengths are 3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.14- atoms. All Ca–Pt bond lengths are 3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six equivalent Pt+1.14- and three equivalent Si4- atoms. All Ca–Pt bond lengths are 3.39 Å. All Ca–Si bond lengths are 3.20 Å. There are two inequivalent Pt+1.14- sites. In the first Pt+1.14- site, Pt+1.14- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Si4- atoms. All Pt–Si bond lengths are 2.48 Å. In the second Pt+1.14- site, Pt+1.14- is bonded in a 9-coordinate geometry to eight Ca2+ and one Si4- atom. The Pt–Si bond length is 2.37 Å. Si4- is bonded in a 3-coordinate geometry to six Ca2+ and three Pt+1.14- atoms.