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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCu4S3 by Materials Project

BaCu4S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu4S3 by Materials Project

BaCu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.34 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.66 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and five Cu1+ atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids.

36 MATERIALS SCIENCE↗