DOI: 10.17188/1676676
title: Materials Data on Na5(WO3)14 by Materials Project

description: Na5(WO3)14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra and faces with eight WO6 octahedra. There are two shorter (2.72 Å) and ten longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.75 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with seven NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.76 Å. There are four inequivalent W+5.64+ sites. In the first W+5.64+ site, W+5.64+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.64+ site, W+5.64+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All W–O bond lengths are 1.95 Å. In the third W+5.64+ site, W+5.64+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the fourth W+5.64+ site, W+5.64+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.64+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent W+5.64+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.64+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.64+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.64+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent W+5.64+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.64+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.64+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.64+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.64+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.64+ atoms. In the twelfth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.64+ atoms.