Materials Data on K8V2(S2O9)3 by Materials Project

Abstract

K8V2(S2O9)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. In the second 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 2.63–3.25 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.05 Å. In the sixth 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 2.63–3.09 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.23 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.31 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.15 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. In the eleventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.45 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.35 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.32 Å. In the fifteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.22 Å. In the sixteenth 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 2.63–3.12 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.28 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.23 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.26 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the eleventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the twelfth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V5+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one V5+, and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the fiftieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the fifty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fifty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom.