DOE OSTI2020
Li4Cr(WO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of W–O bond distances ranging from 1.90–2.08 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W6+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two W6+ atoms to form a mixture of distorted corner and edge-sharing OLi2W2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form a mixture of distorted corner and edge-sharing OLi2CrW tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form distorted OLi2CrW trigonal pyramids that share corners with two equivalent OLi2CrW tetrahedra and a cornercorner with one OLi2W2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom.