DOI: 10.17188/1475802
title: Materials Data on KNaMo2O5 by Materials Project

description: KNaMo2O5 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 2.64–2.97 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 2.57–3.28 Å. In the third 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 2.63–2.96 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 2.66–2.98 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 2.54–3.03 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 2.59–3.06 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 2.52–3.13 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 2.59–3.03 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 2.54–3.05 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 2.63–3.27 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 2.56–3.02 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 2.55–3.07 Å. In the thirteenth 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 2.55–3.04 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 2.55–3.07 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 2.60–2.98 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 2.59–3.00 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 2.35–2.72 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 2.36–2.67 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 2.34–2.74 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 2.32–2.68 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 2.37–2.74 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 2.47–2.82 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 2.50–2.78 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 2.36–2.66 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 2.34–2.73 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 2.34–2.73 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 2.35–2.73 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 2.39–2.72 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 2.46–2.77 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 2.38–2.73 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 2.49–2.68 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 2.39–2.73 Å. There are thirty-two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 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 fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mo–O bond distances ranging from 2.06–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.07–2.21 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.22 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the tenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 2.06–2.17 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the seventeenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the eighteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. In the nineteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the twentieth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Mo–O bond distances ranging from 1.90–2.03 Å. In the twenty-first Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the twenty-second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the twenty-third Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Mo–O bond distances ranging from 1.92–2.01 Å. In the twenty-fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners wi