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All sourcesNASA NTRSDOE OSTI
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 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↗