Materials Data on Re3Se4Cl by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276794· OSTI ID:1276794

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.

• 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: 1276794
• Report Number(s): mp-580748
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Re-Se
Re3Se4Cl
crystal structure