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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re2SCl12 by Materials Project

Re2Cl9SCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Re2Cl9 clusters and two SCl3 clusters. In each Re2Cl9 cluster, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.30 Å) and three longer (2.45 Å) Re–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In each SCl3 cluster, S2- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3S4Cl by Materials Project

Re3S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Cl square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.55 Å. In the second 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 2.39–2.43 Å. The Re–Cl bond length is 2.52 Å. In the third 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 2.39–2.43 Å. The Re–Cl bond length is 2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Re3+ 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 3-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SCl)7 by Materials Project

Re3(SCl)7 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two Re3(SCl)7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. Both Re–Cl bond lengths are 2.39 Å. In the second Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.37–2.46 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) Re–Cl bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Re7+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The S–Cl bond length is 2.71 Å. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+, one S2-, and four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.71–3.60 Å. In the fifth S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗