Materials Data on Si(PbSe2)2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201757· OSTI ID:1201757

SiPb2Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ 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: 1201757
• Report Number(s): mp-27532
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-Se-Si
Si(PbSe2)2
crystal structure