Materials Data on Ca4Fe3As8Pt by Materials Project

Abstract

Ca4Fe3PtAs8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to two equivalent Pt2- and eight As+1.88- atoms. Both Ca–Pt bond lengths are 3.38 Å. There are two shorter (3.05 Å) and six longer (3.07 Å) Ca–As bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.88- atoms. There are a spread of Ca–As bond distances ranging from 3.08–3.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent As+1.88- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four equivalent Pt2- and four equivalent As+1.88- atoms. All Fe–Pt bond lengths are 2.78 Å. All Fe–As bond lengths are 2.46 Å. Pt2- is bonded to four equivalent Ca2+, four equivalent Fe3+, and four equivalent As+1.88- atoms to form a mixture of distorted face and corner-sharing PtCa4Fe4As4 cuboctahedra. All Pt–As bond lengths are 2.46 Å. There are four inequivalent As+1.88- sites. In the first As+1.88- site, As+1.88- is bonded in a 8-coordinate geometry to four Ca2+ and four equivalent As+1.88- atoms. All As–As bond lengths are 2.78 Å. In the second As+1.88- site, As+1.88- is bonded in a 8-coordinate geometry to four Ca2+ and four equivalent As+1.88- atoms. In the third As+1.88- site, As+1.88- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe3+ atoms. In the fourth As+1.88- site, As+1.88- is bonded in a 8-coordinate geometry to four equivalent Ca2+, two equivalent Fe3+, and two equivalent Pt2- atoms.