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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3SbS3 by Materials Project

Cu3SbS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.85 Å. In the second 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 2.26–2.31 Å. In the third 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 2.24–2.30 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3SbS3 by Materials Project

Cu3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the fourth 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 2.26–2.31 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 2.27–2.30 Å. In the sixth 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 2.25–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3SbS3 by Materials Project

Cu3SbS3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.

36 MATERIALS SCIENCE↗