Materials Data on Ba(As3Pt2)2 by Materials Project
Ba(Pt2As3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six Pt2- atoms to form distorted corner-sharing BaPt6 pentagonal pyramids. There are a spread of Ba–Pt bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six As1+ atoms to form corner-sharing PtAs6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pt–As bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–As bond distances ranging from 2.49–2.56 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four equivalent PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 33–82°. There are two shorter (2.48 Å) and two longer (2.54 Å) Pt–As bond lengths. There are three inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second As1+ site, As1+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the third As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.