Materials Data on Na3(W3O8)4 by Materials Project
Na3(W3O8)4 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.52–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.01 Å. There are six inequivalent W+5.08+ sites. In the first W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.94–2.08 Å. In the second W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.94–2.09 Å. In the third W+5.08+ site, W+5.08+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.94–2.22 Å. In the fourth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the fifth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the sixth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two W+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two W+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Na1+ and two equivalent W+5.08+ atoms.