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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re3Se4Cl by Materials Project

Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(SeCl6)2 by Materials Project

Re(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReSeCl by Materials Project

ReSeCl crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two ReSeCl sheets oriented in the (0, 1, 0) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.36 Å) and two longer (2.44 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are one shorter (2.51 Å) and two longer (2.53 Å) Re–Se bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.55 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form edge-sharing ReSe4Cl square pyramids. All Re–Se bond lengths are 2.54 Å. The Re–Cl bond length is 2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Se2Cl3)2 by Materials Project

Re(Se2Cl3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Re6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.34–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Se–Se bond lengths. There are one shorter (3.05 Å) and one longer (3.10 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a 7-coordinate geometry to two equivalent Se and five Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.24–3.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and three equivalent Se atoms.

36 MATERIALS SCIENCE↗