Materials Data on ReSeCl by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283148· OSTI ID:1283148

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1283148
• Report Number(s): mp-676712
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Re-Se
ReSeCl
crystal structure