Materials Data on K3Nb2S11 by Materials Project

Abstract

K3Nb2S11 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 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.33–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.64 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.82 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.81 Å. In the sixth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.29–3.73 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.84 Å. In the eighth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.73 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.29–3.83 Å. In the tenth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.68 Å. In the eleventh K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.74 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.68 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.96 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.98 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–3.00 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.99 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.98 Å. There are forty-four inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the twelfth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the fourteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the fifteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the sixteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the seventeenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the nineteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twentieth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-second S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-third S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-sixth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the twenty-seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the twenty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirtieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the thirty-first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the thirty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the thirty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-seventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the fortieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the forty-first S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the forty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the forty-third S+1.18- site, S+1.18- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the forty-fourth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom.