DOI: 10.17188/1475673
title: Materials Data on KNa7V6(MoO10)2 by Materials Project

description: KNa7V6(MoO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.18–3.52 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one V+4.67+, one Mo2+, and six O2- atoms. The K–V bond length is 2.55 Å. The K–Mo bond length is 2.43 Å. There are a spread of K–O bond distances ranging from 2.15–3.48 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to one V+4.67+, one Mo2+, and eight O2- atoms. The K–V bond length is 2.27 Å. The K–Mo bond length is 2.26 Å. There are a spread of K–O bond distances ranging from 2.41–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to one V+4.67+, one Mo2+, and eight O2- atoms. The K–V bond length is 2.28 Å. The K–Mo bond length is 2.25 Å. There are a spread of K–O bond distances ranging from 2.41–3.05 Å. There are twenty-eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.98–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.00–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.92 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.92 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.90–2.96 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.95–2.65 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.97 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.90–2.95 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.94 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.95–2.95 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.94 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.29 Å. The Na–Mo bond length is 2.16 Å. There are a spread of Na–O bond distances ranging from 2.29–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two V+4.67+ and five O2- atoms. There are one shorter (2.17 Å) and one longer (2.29 Å) Na–V bond lengths. There are a spread of Na–O bond distances ranging from 2.08–3.02 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.09–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.31 Å. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one V+4.67+, one Mo2+, and six O2- atoms. The Na–V bond length is 2.28 Å. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.20–2.99 Å. In the twentieth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.14 Å. There are a spread of Na–O bond distances ranging from 2.10–3.07 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and four O2- atoms. The Na–V bond length is 2.09 Å. There are a spread of Na–O bond distances ranging from 2.12–2.86 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.31 Å. The Na–Mo bond length is 2.13 Å. There are a spread of Na–O bond distances ranging from 2.25–3.00 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.30 Å. The Na–Mo bond length is 2.18 Å. There are a spread of Na–O bond distances ranging from 2.18–3.01 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Mo2+ and five O2- atoms. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.21–3.11 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.07 Å. There are a spread of Na–O bond distances ranging from 2.12–3.13 Å. In the twenty-sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.29 Å. The Na–Mo bond length is 2.14 Å. There are a spread of Na–O bond distances ranging from 2.16–3.04 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two V+4.67+ and seven O2- atoms. There are one shorter (2.12 Å) and one longer (2.31 Å) Na–V bond lengths. There are a spread of Na–O bond distances ranging from 2.15–3.05 Å. In the twenty-eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Mo2+ and five O2- atoms. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.19–3.14 Å. There are twenty-four inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.38 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.94–2.52 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.48 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–2.04 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.09 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. In the seventh V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.87–2.13 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. In the ninth V+4.67+ site, V+4.67+ is bonded in a 1-coordinate geometry to one K1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.58–2.60 Å. In the tenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.54 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.57 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.53 Å. In the thirteenth V+4.67+ site, V+4.67+ is bonded in a 1-coordinate geometry to one K1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.60 Å. In the fourteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.55 Å. In the fifteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.55 Å. In the sixteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.53 Å. In the seventeenth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–2.54 Å. In the eighteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.58 Å. In the nineteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.54 Å. In the twentieth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.56 Å. In the twenty-first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to one K1+, one Na1+, and four O2- atoms. There are a spread of V–O bond distances ranging from 1.80–2.54 Å. In the twenty-second V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.60 Å. In the twenty-third V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.54 Å. In the twenty-fourth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.57 Å. There are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.61 Å. In the second Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to one K1+, one Na1+, and six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.51 Å. In the third Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.45 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to one K1+, one Na1+, and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.12–2.57 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–1.89 Å. In the seventh Mo2+ site, Mo2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.89–1.99 Å. In the eighth Mo2+ site, Mo2+ is bonded in a distorted rectangular see