Materials Data on Ta3(CuS3)2 by Materials Project
TaCuS2Ta2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CuS4 sheets oriented in the (0, 0, 1) direction and two TaCuS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CuS4 sheet, there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In each TaCuS2 sheet, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1705010
- Report Number(s):
- mp-1218656
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ta3(CuS3)2 by Materials Project