DOI: 10.17188/1475833
title: Materials Data on KNaMoWO5 by Materials Project

description: KNaWMoO5 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 2.69–2.95 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 2.57–3.16 Å. In the third 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 2.63–3.28 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 2.65–3.30 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 2.59–3.06 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 2.66–3.08 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.15 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 2.62–3.01 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 2.62–3.07 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 2.66–3.26 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 2.57–3.24 Å. In the twelfth 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 2.61–3.07 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 2.58–3.19 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 2.61–3.06 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 2.66–2.99 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 2.63–3.03 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 2.36–2.73 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 2.35–2.72 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 2.35–2.80 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 2.32–2.67 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 2.34–2.72 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 2.46–2.88 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 2.50–2.78 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 2.37–2.65 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 2.34–2.78 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 2.35–2.72 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 2.35–2.78 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 2.35–2.80 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 2.45–2.84 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 2.34–2.74 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 2.49–2.66 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 2.38–2.74 Å. There are sixteen 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 and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the second 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 36–40°. There are a spread of W–O bond distances ranging from 1.92–2.06 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 24–36°. There are a spread of W–O bond distances ranging from 1.93–2.07 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 WO4 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 fifth 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 20–34°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the sixth 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 36–43°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the seventh 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 octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the eighth 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 33–48°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the ninth 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 20–40°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the tenth 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 37–41°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eleventh 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 29–30°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. In the twelfth 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 28–48°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the thirteenth 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 27–39°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the fourteenth 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 32–48°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifteenth 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 28–36°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the sixteenth 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 31–43°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. There are sixteen inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 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 Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the seventh Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the eighth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10