DOI: 10.17188/1705622
title: Materials Data on Na16(WO3)19 by Materials Project

description: Na16(WO3)19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.82 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.81 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.83 Å. In the eighth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.83 Å. In the ninth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.84 Å. In the tenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. In the eleventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.82 Å. In the twelfth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.83 Å. In the thirteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.83 Å. In the fourteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.84 Å. In the fifteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the sixteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. There are nineteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.98–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (2.02 Å) W–O bond length. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the third O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the fourth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the fifth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the sixth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the ninth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the tenth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the eleventh O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the twelfth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the fifteenth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with six ONa3W2 square pyramids