DOI: 10.17188/1697291
title: Materials Data on Sn2Sb4Pt3 by Materials Project

description: Pt3Sn2Sb4 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to one Sn3+ and five Sb atoms to form PtSnSb5 octahedra that share corners with eight PtSn2Sb4 octahedra, a cornercorner with one SnSbPt3 tetrahedra, corners with five SbSnPt3 tetrahedra, and edges with two equivalent PtSnSb5 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. The Pt–Sn bond length is 2.69 Å. There are a spread of Pt–Sb bond distances ranging from 2.68–2.70 Å. In the second Pt2- site, Pt2- is bonded to two Sn3+ and four Sb atoms to form PtSn2Sb4 octahedra that share corners with eight PtSn2Sb4 octahedra, corners with five SbSnPt3 tetrahedra, and edges with two equivalent PtSn2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are one shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. All Pt–Sb bond lengths are 2.69 Å. In the third Pt2- site, Pt2- is bonded to one Sn3+ and five Sb atoms to form PtSnSb5 octahedra that share corners with eight PtSn2Sb4 octahedra, a cornercorner with one SnSbPt3 tetrahedra, corners with four SbSbPt3 tetrahedra, and edges with two equivalent PtSnSb5 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. The Pt–Sn bond length is 2.71 Å. There are one shorter (2.68 Å) and four longer (2.70 Å) Pt–Sb bond lengths. In the fourth Pt2- site, Pt2- is bonded to two equivalent Sn3+ and four Sb atoms to form PtSn2Sb4 octahedra that share corners with eight PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with four SbSnPt3 tetrahedra, and edges with two equivalent PtSn2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Pt–Sn bond lengths are 2.73 Å. There are a spread of Pt–Sb bond distances ranging from 2.67–2.71 Å. In the fifth Pt2- site, Pt2- is bonded to two equivalent Sn3+ and four Sb atoms to form PtSn2Sb4 octahedra that share corners with eight PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with two SbSbPt3 tetrahedra, and edges with two equivalent PtSn2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. Both Pt–Sn bond lengths are 2.74 Å. There are a spread of Pt–Sb bond distances ranging from 2.67–2.70 Å. In the sixth Pt2- site, Pt2- is bonded to four Sn3+ and two Sb atoms to form PtSn4Sb2 octahedra that share corners with eight PtSnSb5 octahedra, corners with four SbSnPt3 tetrahedra, and edges with two equivalent PtSn4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Pt–Sn bond lengths are 2.73 Å. Both Pt–Sb bond lengths are 2.66 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to three Pt2- and one Sb atom to form distorted SnSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with ten SbSnPt3 tetrahedra, and an edgeedge with one SbSnPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Sn–Sb bond length is 2.89 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted trigonal planar geometry to three Pt2- atoms. In the third Sn3+ site, Sn3+ is bonded to three Pt2- and one Sb atom to form distorted SnSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, and corners with nine SbSnPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The Sn–Sb bond length is 2.87 Å. In the fourth Sn3+ site, Sn3+ is bonded in a distorted trigonal planar geometry to three Pt2- atoms. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to three Pt2- and one Sn3+ atom to form distorted SbSnPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with ten SbSnPt3 tetrahedra, and an edgeedge with one SnSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. In the second Sb site, Sb is bonded to three Pt2- and one Sn3+ atom to form distorted SbSnPt3 tetrahedra that share corners with three PtSn2Sb4 octahedra, a cornercorner with one SnSbPt3 tetrahedra, and corners with ten SbSnPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. In the third Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with seven SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. The Sb–Sb bond length is 2.89 Å. In the fourth Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with seven SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The Sb–Sb bond length is 2.92 Å. In the fifth Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSn2Sb4 octahedra, corners with four SnSbPt3 tetrahedra, corners with nine SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The Sb–Sb bond length is 2.91 Å. In the sixth Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with seven SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. In the seventh Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSn2Sb4 octahedra, corners with two equivalent SnSbPt3 tetrahedra, corners with seven SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. In the eighth Sb site, Sb is bonded to three Pt2- and one Sb atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSnSb5 octahedra, corners with four SnSbPt3 tetrahedra, corners with nine SbSnPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°.