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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCuS4 by Materials Project

CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu4S3 by Materials Project

CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.58 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu3S2 by Materials Project

CsCu3S2 is High-temperature superconductor-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent S2- atoms to form edge-sharing CsS6 octahedra. All Cs–S bond lengths are 3.59 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SCs3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCuS6 by Materials Project

CsCuS6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.14 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S+0.67- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four S+0.67- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are twelve inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the third S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the sixth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Cu3+, and one S+0.67- atom. In the seventh S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the eighth S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the tenth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the eleventh S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.09 Å. In the twelfth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Cu3+, and one S+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.

36 MATERIALS SCIENCE↗