Materials Data on MnFe2Pb8F24 by Materials Project

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

DOI:https://doi.org/10.17188/1677331· OSTI ID:1677331

MnFe2Pb8F24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.36–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–2.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.42–3.07 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Fe3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn2+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra.

• 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: 1677331
• Report Number(s): mp-1201249
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Mn-Pb
MnFe2Pb8F24
crystal structure