DOI: 10.17188/1475677
title: Materials Data on K4Na4Mo3(WO4)5 by Materials Project

description: K4Na4Mo3(WO4)5 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 2.68–2.94 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 2.60–3.16 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 2.63–3.31 Å. In the fourth 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 2.65–2.95 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 2.58–3.02 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 2.65–3.10 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.82 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 2.63–3.03 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 2.60–3.09 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 2.64–3.29 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 2.59–3.30 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 2.65–3.06 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 2.61–3.27 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 2.61–3.10 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 2.65–2.98 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 2.60–3.05 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 2.35–2.69 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 2.32–2.77 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 2.37–2.78 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 2.28–2.76 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 2.32–2.78 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 2.47–2.91 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 2.46–2.79 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 2.42–2.69 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 2.30–2.70 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 2.33–2.76 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 2.36–2.71 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 2.33–2.84 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 2.45–2.97 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 2.31–2.76 Å. In the fifteenth 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 2.48–3.04 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 2.33–2.73 Å. There are twenty inequivalent W+2.80+ sites. In the first W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of W–O bond distances ranging from 1.92–2.18 Å. In the second W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the third W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the fourth W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of W–O bond distances ranging from 1.95–2.13 Å. In the fifth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the sixth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the seventh W+2.80+ site, W+2.80+ 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 25–37°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the eighth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the ninth W+2.80+ site, W+2.80+ 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 22–38°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the tenth W+2.80+ site, W+2.80+ 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 38–45°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the eleventh W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of W–O bond distances ranging from 1.91–2.03 Å. In the twelfth W+2.80+ site, W+2.80+ 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 34–51°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the thirteenth W+2.80+ site, W+2.80+ 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 19–40°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the fourteenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the fifteenth W+2.80+ site, W+2.80+ 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 30–31°. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixteenth W+2.80+ site, W+2.80+ 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 30–49°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventeenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the eighteenth W+2.80+ site, W+2.80+ 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 34–50°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the twentieth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. There are twelve 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 8–11°. There are a spread of Mo–O bond distances ranging from 2.00–2.23 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share c