Materials Data on K2Pd(S2O7)3 by Materials Project

Abstract

K2Pd(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.08 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Pd–O bond distances ranging from 2.03–2.05 Å. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Pd–O bond distances ranging from 2.03–2.05 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the eleventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the twelfth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two S6+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two S6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two S6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.