DOI: 10.17188/1475972
title: Materials Data on K2Na2MoW3O10 by Materials Project

description: K2Na2W3MoO10 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 2.69–2.97 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 2.57–3.18 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 2.66–3.30 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 2.66–3.29 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 2.58–3.05 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 2.65–3.08 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 2.52–3.15 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 2.62–3.02 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 2.60–3.07 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 2.67–3.27 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 2.57–3.27 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 2.61–3.08 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 2.58–3.24 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 2.60–3.07 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 2.61–3.03 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 2.36–2.71 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 2.35–2.73 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 2.34–2.80 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 2.31–2.69 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 2.34–2.76 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 2.45–2.89 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 2.49–2.79 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 2.35–2.66 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 2.33–2.78 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 2.36–2.74 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 2.34–2.77 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 2.34–2.79 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 2.44–2.82 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 2.33–2.74 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 2.49–2.70 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 2.40–2.75 Å. There are twenty-four inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 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 2.08–2.20 Å. In the second W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the third W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of W–O bond distances ranging from 2.06–2.21 Å. In the fourth W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three WO6 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 2.07–2.20 Å. In the fifth W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three WO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of W–O bond distances ranging from 2.07–2.17 Å. In the sixth W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the seventh W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three WO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of W–O bond distances ranging from 2.06–2.17 Å. In the eighth W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three WO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of W–O bond distances ranging from 2.08–2.18 Å. In the ninth W+3.33+ site, W+3.33+ 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 20–41°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the tenth W+3.33+ site, W+3.33+ 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 37–42°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the eleventh W+3.33+ site, W+3.33+ 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 25–36°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the twelfth W+3.33+ site, W+3.33+ 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 27–49°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the thirteenth W+3.33+ site, W+3.33+ 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 22–35°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the fourteenth W+3.33+ site, W+3.33+ 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 36–45°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the fifteenth W+3.33+ site, W+3.33+ 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 28–29°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the sixteenth W+3.33+ site, W+3.33+ 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 33–49°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the seventeenth W+3.33+ site, W+3.33+ 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 20–41°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eighteenth W+3.33+ site, W+3.33+ 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 38–42°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the nineteenth W+3.33+ site, W+3.33+ 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 30°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. In the twentieth W+3.33+ site, W+3.33+ 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 30–49°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the twenty-first W+3.33+ site, W+3.33+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a sp