DOE OSTI2020
Pd3Sb2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.78 Å. In the second Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the third Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.73–2.80 Å. In the fourth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the fifth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the sixth Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the seventh Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eighth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the ninth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the tenth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eleventh Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. In the twelfth Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. There are eight inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the second Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the third Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fourth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fifth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the sixth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the seventh Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.93 Å. In the eighth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.97 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.98 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.99 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 3.00 Å. In the fifth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the sixth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the seventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the tenth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eleventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the twelfth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 tetrahedra. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom.