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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3TaS4 by Materials Project

K3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.69 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ta2S11 by Materials Project

K4Ta2S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.75 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.13–3.32 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.19–3.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.27–2.85 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the second S+1.27- site, S+1.27- is bonded to four K1+ and one Ta5+ atom to form distorted edge-sharing SK4Ta square pyramids. In the third S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaS5 by Materials Project

KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ta2S11 by Materials Project

K4Ta2S11 crystallizes in the orthorhombic Pca2_1 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 seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.08–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.59 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.68 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.82 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+ and two Ta5+ atoms. In the second S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2S11 by Materials Project

K3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.18–3.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.30–3.82 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.22–3.78 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.91 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.89 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to one K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the third S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the sixth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the seventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to four K1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the tenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2S11 by Materials Project

K3Ta2S11 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 S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.78 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 3.32–3.63 Å. In the third 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 3.28–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.27–3.74 Å. In the sixth 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 3.30–3.61 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.72 Å. In the eighth 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 3.31–3.62 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 3.29–3.82 Å. In the tenth 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 3.28–3.84 Å. In the eleventh 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 3.34–3.67 Å. In the twelfth 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. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.90 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.94 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.89 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.94 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.90 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.91 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are forty-four inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the seventh S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the tenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the twelfth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the fourteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fifteenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the sixteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the seventeenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the eighteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the nineteenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, 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 distorted single-bond geometry to four K1+ and one Ta5+ atom. In the twenty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the twenty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the twenty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the twenty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, 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+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the thirtieth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-third S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the thirty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-fifth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the thirty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. In the thirty-seventh S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirty-eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the thirty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fortieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the forty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the forty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. In the forty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the forty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TaS2)3 by Materials Project

K2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.11 Å) and three longer (3.14 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.14 Å) K–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Ta+3.33+ atoms. In the second S2- site, S2- is bonded to two K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SK2Ta3 square pyramids.

36 MATERIALS SCIENCE↗