DOI: 10.17188/1736704
title: Materials Data on K5AlCr4(MoO4)10 by Materials Project

description: K5Cr4Al(MoO4)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four MoO4 tetrahedra, edges with two KO8 hexagonal bipyramids, edges with two CrO6 octahedra, and edges with two MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–3.23 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four MoO4 tetrahedra, edges with two KO8 hexagonal bipyramids, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–3.24 Å. In the third K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four MoO4 tetrahedra, edges with two KO8 hexagonal bipyramids, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–3.24 Å. In the fourth K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four MoO4 tetrahedra, edges with two KO8 hexagonal bipyramids, edges with two CrO6 octahedra, and edges with two MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–3.23 Å. In the fifth K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four MoO4 tetrahedra, edges with two KO8 hexagonal bipyramids, edges with two CrO6 octahedra, and edges with two MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–3.23 Å. There are nine inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, corners with three CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Mo–O bond distances ranging from 1.56–1.94 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, a cornercorner with one CrO6 octahedra, corners with two equivalent AlO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mo–O bond distances ranging from 1.56–1.94 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one CrO6 octahedra, corners with two equivalent AlO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mo–O bond distances ranging from 1.56–1.94 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, corners with three CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Mo–O bond distances ranging from 1.56–1.94 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, corners with three CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Mo–O bond distances ranging from 1.59–1.93 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one AlO6 octahedra, corners with two equivalent CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mo–O bond distances ranging from 1.59–1.95 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one AlO6 octahedra, corners with two equivalent CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mo–O bond distances ranging from 1.59–1.95 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, corners with three CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Mo–O bond distances ranging from 1.59–1.93 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Mo–O bond distances ranging from 1.59–1.93 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two KO8 hexagonal bipyramids. There are four shorter (1.91 Å) and two longer (2.20 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.91–2.21 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.91–2.21 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.81–2.22 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.81–2.22 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra and edges with two KO8 hexagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. The O–Mo bond length is 1.93 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. The O–Mo bond length is 1.56 Å. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. The O–Mo bond length is 1.83 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Al3+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Al3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. The O–Mo bond length is 1.94 Å. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cr3+ atom.