Materials Data on Fe2Pb(SeO3)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740950· OSTI ID:1740950

Fe2Pb(SeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.86 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Se4+ 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: 1740950
• Report Number(s): mp-1224708
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O-Pb-Se
Fe2Pb(SeO3)4
crystal structure