Materials Data on K6Nb4S25 by Materials Project

Abstract

K6Nb4S25 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.29–3.74 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.17–3.78 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.28–3.78 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.30–3.87 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.32–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine S+1.04- atoms. There are a spread of K–S bond distances ranging from 3.34–3.85 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.06 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Nb–S bond distances ranging from 2.23–3.01 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.92 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.94 Å. There are twenty-five inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 5-coordinate geometry to four K1+ and one Nb5+ atom. In the second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 3-coordinate geometry to one K1+ and two S+1.04- atoms. Both S–S bond lengths are 2.07 Å. In the fifth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the eighth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one S+1.04- atom. In the fourteenth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the sixteenth S+1.04- site, S+1.04- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one S+1.04- atom. In the seventeenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. In the eighteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two K1+ and two S+1.04- atoms. The S–S bond length is 2.08 Å. In the nineteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.04- atom. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. In the twenty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 3-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.04- atom. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a 5-coordinate geometry to four K1+ and one Nb5+ atom.