DOI: 10.17188/1475210
title: Materials Data on K5Na3Nb5W3O20 by Materials Project

description: K5Na3Nb5W3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.21 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.87 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.07 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.27 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.22 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–2.87 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.22 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.89 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. In the fourteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. In the fifteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the sixteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.25 Å. In the seventeenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.96 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.93 Å. In the nineteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. In the twentieth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.06 Å. There are twelve 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 2.35–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third 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 2.38–2.98 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 2.35–2.99 Å. In the fifth 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 2.43–3.11 Å. In the sixth 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 2.34–2.96 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.58 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the tenth 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 2.45–2.97 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.04 Å. In the twelfth 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 2.42–3.01 Å. There are twenty inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with two WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Nb–O bond distances ranging from 1.97–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with two WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.00–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Nb–O bond distances ranging from 2.00–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the sixth Nb5+ site, Nb5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the seventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. In the eighth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.88–2.01 Å. In the ninth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Nb–O bond distances ranging from 1.91–1.95 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.01 Å. In the eleventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–O bond distances ranging from 1.91–1.97 Å. In the twelfth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Nb–O bond distances ranging from 1.88–2.01 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Nb–O bond distances ranging from 1.90–2.01 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Nb–O bond distances ranging from 1.92–1.98 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.02 Å. In the seventeenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Nb–O bond distances ranging from 1.92–1.96 Å. In the eighteenth Nb5+ site, Nb5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.01 Å. In the nineteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.90–2.03 Å. In the twentieth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Nb–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent W+2.33+ sites. In the first