Materials Data on Cr2S5 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318170· OSTI ID:1318170

Cr2S5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr2S5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.34 Å. In the second Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the third Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the fourth Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the ninth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the tenth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ 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: 1318170
• Report Number(s): mvc-11309
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-S
Cr2S5
crystal structure