DOI: 10.17188/1476049
title: Materials Data on K2Na6V5Mo3O20 by Materials Project

description: K2Na6V5Mo3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first 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 2.58–2.91 Å. In the second 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 2.58–2.88 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 2.58–3.22 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 2.57–2.90 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 2.52–2.96 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 2.57–2.92 Å. In the seventh 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 2.57–3.20 Å. In the eighth 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 2.59–2.88 Å. There are twenty-four 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 2.39–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 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 2.34–2.66 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.97 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 2.35–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.95 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.01 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.92 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.89 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 2.36–2.73 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 2.38–3.02 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.90 Å. In the seventeenth 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 2.32–2.65 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. In the twentieth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the twenty-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 2.32–2.67 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. There are twenty inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.85–2.19 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.02–2.16 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 1.97–2.19 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of V–O bond distances ranging from 1.76–1.88 Å. In the sixth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the seventh V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the eighth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of V–O bond distances ranging from 1.76–1.91 Å. In the ninth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–44°. There is two shorter (1.79 Å) and two longer (1.87 Å) V–O bond length. In the tenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eleventh V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the twelfth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the thirteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the fourteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the fifteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the sixteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the seventeenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of V–O bond distances ranging from 1.75–1.89 Å. In the eighteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the nineteenth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the twentieth V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. There are twelve inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.02–2.21 Å. In the second Mo+3.33+ site, M