Materials Data on CsRe2OsSe4Cl3 by Materials Project

Abstract

CsRe2OsSe4Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.81–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted cuboctahedral geometry to six Se2- and six Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.97–4.01 Å. There are a spread of Cs–Cl bond distances ranging from 4.20–4.24 Å. There are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the fourth Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom.