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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na4Li5(WO3)10 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.12 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.02 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.76 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.76 Å. There are ten inequivalent W+5.10+ sites. In the first W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the second W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. In the third W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.92–2.09 Å. In the fourth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the sixth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the seventh W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eighth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the ninth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.88–2.07 Å. In the tenth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two W+5.10+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.10+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two W+5.10+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.10+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two W+5.10+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two W+5.10+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Na1+ and two W+5.10+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and two W+5.10+ atoms.