Materials Data on PrCo9Si4 by Materials Project

Abstract

PrCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.24 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the second Co+1.44+ site, Co+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Pr3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.