Materials Data on K4Mg(WO4)3 by Materials Project

K4Mg(WO4)3 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 six O2- atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six WO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of K–O bond distances ranging from 2.66–2.93 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of K–O bond distances ranging from 2.78–2.90 Å. In the third 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 2.64–2.90 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 2.78–3.43 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 2.86–3.10 Å. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five WO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four KO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three KO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two KO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There is two shorter (1.81 Å) and two longer (1.84 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W6+ atom. In the third O2- site, O2- is bonded to three K1+ and one W6+ atom to form distorted edge-sharing OK3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W6+ atom.