Materials Data on Sn14Sb11Pt8 by Materials Project

Abstract

Pt8Sn14Sb11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to two Sn+3.43+ and four Sb+2.91- atoms to form PtSn2Sb4 octahedra that share corners with six PtSn3Sb3 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Pt–Sn bond lengths are 2.71 Å. There are a spread of Pt–Sb bond distances ranging from 2.69–2.72 Å. In the second Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pt–Sn bond distances ranging from 2.69–2.73 Å. Both Pt–Sb bond lengths are 2.70 Å. In the third Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.69–2.71 Å. In the fourth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.68–2.71 Å. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sb bond lengths. In the fifth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are one shorter (2.69 Å) and two longer (2.70 Å) Pt–Sb bond lengths. In the sixth Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.67–2.72 Å. There are one shorter (2.69 Å) and one longer (2.70 Å) Pt–Sb bond lengths. In the seventh Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn2Sb4 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.69 Å) and three longer (2.70 Å) Pt–Sn bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) Pt–Sb bond lengths. In the eighth Pt2- site, Pt2- is bonded to four Sn+3.43+ and three Sb+2.91- atoms to form distorted PtSn4Sb3 octahedra that share corners with six PtSn4Sb2 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Pt–Sn bond distances ranging from 2.72–3.29 Å. There are a spread of Pt–Sb bond distances ranging from 2.70–2.72 Å. There are fourteen inequivalent Sn+3.43+ sites. In the first Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the second Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.92 Å. In the third Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the fourth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.93 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the fifth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.94 Å) and one longer (3.01 Å) Sn–Sb bond lengths. In the sixth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.05 Å. In the seventh Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.93 Å. In the eighth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.95 Å. In the ninth Sn+3.43+ site, Sn+3.43+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the tenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the eleventh Sn+3.43+ site, Sn+3.43+ is bonded in an L-shaped geometry to one Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.47 Å. In the twelfth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.98 Å. In the thirteenth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the fourteenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.01 Å. There are eleven inequivalent Sb+2.91- sites. In the first Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.96 Å. In the second Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.93 Å. In the third Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb+2.91- site, Sb+2.91- is bonded in a 2-coordinate geometry to two Pt2-, two Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.99 Å. In the fifth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the sixth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the seventh Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the eighth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the ninth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the tenth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SnSb2Pt2 tetrahedra, and a cornercorner with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. In the eleventh Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom.