DOI: 10.17188/1475915
title: Materials Data on K3Na5V3(MoO4)5 by Materials Project

description: K3Na5V3(MoO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.62–2.99 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 2.61–3.20 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 2.61–3.24 Å. In the fourth 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 2.64–2.99 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 2.50–3.00 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 2.54–2.94 Å. In the seventh 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 2.56–2.94 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 2.57–2.90 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 2.54–3.00 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 2.61–3.21 Å. In the eleventh 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 2.60–2.90 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 2.55–2.98 Å. There are twenty inequivalent Na1+ sites. In the 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 2.40–3.03 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 2.41–2.95 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 2.34–2.95 Å. In the fourth 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 2.35–3.05 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 2.32–2.68 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 2.44–2.92 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 2.31–2.72 Å. In the eighth 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 2.33–3.03 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 2.45–2.92 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 2.36–3.01 Å. In the eleventh 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 2.36–3.03 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 2.37–2.98 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 2.37–2.98 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 2.35–2.68 Å. In the fifteenth 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 2.45–3.00 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 2.34–2.68 Å. In the seventeenth 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 2.45–2.92 Å. In the eighteenth 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. 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 2.45–2.96 Å. In the twentieth 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 2.32–2.80 Å. There are twelve inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ 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 35–42°. There are a spread of V–O bond distances ranging from 1.78–1.91 Å. In the second V+4.67+ site, V+4.67+ 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 30–45°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the third V+4.67+ site, V+4.67+ 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 34–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the fifth V+4.67+ site, V+4.67+ 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 34–43°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of V–O bond distances ranging from 1.80–1.88 Å. In the seventh V+4.67+ site, V+4.67+ 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 38–42°. There is two shorter (1.78 Å) and two longer (1.89 Å) V–O bond length. In the eighth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of V–O bond distances ranging from 1.80–1.88 Å. In the ninth V+4.67+ site, V+4.67+ 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 1.78–1.90 Å. In the tenth V+4.67+ site, V+4.67+ 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 32–45°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of V–O bond distances ranging from 1.79–1.89 Å. In the twelfth V+4.67+ site, V+4.67+ 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 33–41°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. There are twenty inequivalent Mo+3.60+ sites. In the first Mo+3.60+ site, Mo+3.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the second Mo+3.60+ site, Mo+3.60+ 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 11–14°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the third Mo+3.60+ site, Mo+3.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mo–O bond distances ranging from 2.03–2.21 Å. In the fourth Mo+3.60+ site, Mo+3.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the fifth Mo+3.60+ site, Mo+3.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Mo–O bond distances ranging from 2.04–2.21 Å. In the sixth Mo+3.60+ site, Mo+3.60+ 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 10–17°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo+3.60+ site, Mo+3.60+ 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 6–13°. There are a spread of Mo–O bond distances ranging from 2.02–2.25 Å. In the eighth Mo+3.60+ site, Mo+3.60+ 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 12–15°. There are a spread of Mo–O bond distances ranging from 2.03–2.18 Å. In the ninth Mo+3.60+ site, Mo+3.60+ 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 6–10°. There are a spread of Mo–O bond distances ranging from 2.04–2.26 Å. In the tenth Mo+3.60+ site, Mo+3.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. T