Materials Data on Sn(TePd3)2 by Materials Project

Abstract

Sn(Pd3Te)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Sn, and two equivalent Te atoms to form distorted PdSn2Te2Pd8 cuboctahedra that share corners with four equivalent PdSn2Te2Pd8 cuboctahedra, edges with four equivalent PdSn4Pd8 cuboctahedra, edges with four equivalent SnPd12 cuboctahedra, faces with two equivalent SnPd12 cuboctahedra, and faces with ten PdSn2Te2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.00 Å. Both Pd–Sn bond lengths are 2.83 Å. Both Pd–Te bond lengths are 2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. All Pd–Sn bond lengths are 2.89 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Pd and five Te atoms. There are one shorter (2.63 Å) and four longer (2.91 Å) Pd–Te bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms.