DOE OSTI2020
Cs3K5Mo8(P2O11)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.72 Å. There are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.42 Å. In the fourth 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 2.79–3.31 Å. In the fifth 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 2.79–3.30 Å. There are eight inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.15 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.14 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.22 Å. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.22 Å. In the seventh Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the eighth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one K1+, one Mo5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one K1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-