DOI: 10.17188/1475758
title: Materials Data on K4Na4Mo7WO20 by Materials Project

description: K4Na4WMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first 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 2.64–2.97 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 2.58–3.27 Å. In the third 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 2.63–2.96 Å. In the fourth 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 2.67–3.31 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 2.54–3.04 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 2.61–3.08 Å. In the seventh 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 2.52–3.14 Å. In the eighth 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 2.59–3.03 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 2.54–3.05 Å. In the tenth 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 2.63–3.25 Å. In the eleventh 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 2.57–3.02 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 2.56–3.08 Å. In the thirteenth 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 2.56–3.05 Å. In the fourteenth 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 2.55–3.08 Å. In the fifteenth 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 sixteenth 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 2.59–3.02 Å. There are sixteen inequivalent Na1+ sites. In the first 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 2.36–2.71 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 2.35–2.69 Å. In the third 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 2.33–2.75 Å. In the fourth 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 2.31–2.69 Å. In the fifth 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 2.36–2.74 Å. In the sixth 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 2.47–2.82 Å. In the seventh 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 2.49–2.76 Å. In the eighth 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 2.35–2.65 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 2.33–2.74 Å. In the tenth 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 2.34–2.71 Å. In the eleventh 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 2.34–2.76 Å. In the twelfth 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 2.38–2.72 Å. In the thirteenth 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 2.44–2.79 Å. In the fourteenth 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 2.37–2.73 Å. In the fifteenth 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 2.50–2.66 Å. In the sixteenth 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 2.38–2.72 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the second W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of W–O bond distances ranging from 1.94–2.03 Å. In the third W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the fourth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.07–2.21 Å. In the third Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.04–2.27 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mo–O bond distances ranging from 2.05–2.20 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mo–O bond distances ranging from 2.06–2.23 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mo–O bond distances ranging from 2.07–2.21 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Mo–O bond distances ranging from 2.06–2.17 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.06–2.19 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded to four O2- atoms to form