DOI: 10.17188/1476010
title: Materials Data on K4Na4MoW7O20 by Materials Project

description: K4Na4W7MoO20 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 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 2.61–3.17 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 2.71–3.21 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 2.61–3.08 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 2.59–3.08 Å. In the sixth 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 2.63–3.16 Å. In the seventh 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 2.54–2.98 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 2.59–3.30 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 2.61–3.06 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 2.68–3.21 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 2.60–3.23 Å. In the twelfth 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 2.62–3.31 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 2.58–3.21 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 2.63–3.07 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 2.65–3.08 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 2.63–3.02 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 2.36–2.76 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 2.36–2.72 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 2.35–2.89 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 2.32–2.77 Å. In the fifth 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 2.36–3.08 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 2.43–2.92 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 2.49–2.75 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 2.34–2.65 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 2.37–2.79 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 2.38–2.75 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 2.34–2.82 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 2.35–2.78 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 2.44–2.75 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 2.37–2.79 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 2.46–2.67 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 2.44–2.79 Å. There are twenty-eight inequivalent W+3.71+ sites. In the first W+3.71+ site, W+3.71+ 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 12–15°. There are a spread of W–O bond distances ranging from 2.07–2.20 Å. In the second W+3.71+ site, W+3.71+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of W–O bond distances ranging from 2.06–2.17 Å. In the third W+3.71+ site, W+3.71+ 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 9–18°. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fourth W+3.71+ site, W+3.71+ 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 5–9°. There are a spread of W–O bond distances ranging from 2.06–2.20 Å. In the fifth W+3.71+ site, W+3.71+ 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 10–15°. There are a spread of W–O bond distances ranging from 2.06–2.21 Å. In the sixth W+3.71+ site, W+3.71+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of W–O bond distances ranging from 1.93–2.17 Å. In the seventh W+3.71+ site, W+3.71+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of W–O bond distances ranging from 2.06–2.17 Å. In the eighth W+3.71+ site, W+3.71+ 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 11–18°. There are a spread of W–O bond distances ranging from 2.06–2.17 Å. In the ninth W+3.71+ site, W+3.71+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three MoO6 octahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of W–O bond distances ranging from 1.94–2.13 Å. In the tenth W+3.71+ site, W+3.71+ 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 9–17°. There are a spread of W–O bond distances ranging from 2.06–2.16 Å. In the eleventh W+3.71+ site, W+3.71+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of W–O bond distances ranging from 1.94–2.16 Å. In the twelfth W+3.71+ site, W+3.71+ 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 10–17°. There are a spread of W–O bond distances ranging from 2.07–2.17 Å. In the thirteenth W+3.71+ site, W+3.71+ is bonded to four O2- atoms to form WO4 trigonal pyramids 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 18–36°. There are a spread of W–O bond distances ranging from 1.95–2.10 Å. In the fourteenth W+3.71+ site, W+3.71+ 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 32–42°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the fifteenth W+3.71+ site, W+3.71+ 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 a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of W–O bond distances ranging from 1.92–2.08 Å. In the sixteenth W+3.71+ site, W+3.71+ 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 27–52°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the seventeenth W+3.71+ site, W+3.71+ 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 22–33°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the eighteenth W+3.71+ site, W+3.71+ 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 32–44°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W+3.71+ site, W+3.71+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the twentieth W+3.71+ site, W+3.71+ 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 26–49°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. In the twenty-first W+3.71+ site, W+3.71+ 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 16–38°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the twenty-second W+3.71+ site, W+3.71+ 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 an