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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlRe3(S2Cl)2 by Materials Project

Re3Tl(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.42 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.44 Å. The Re–Cl bond length is 2.41 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.49–3.87 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.47–3.58 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Re6S8Cl7 by Materials Project

Re6Tl5S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.65 Å. There are a spread of Tl–Cl bond distances ranging from 2.96–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.43 Å. All Tl–Cl bond lengths are 3.15 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.39 Å. All Tl–Cl bond lengths are 3.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗