Materials Data on Fe4Co(BiO3)5 by Materials Project

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

DOI:https://doi.org/10.17188/1728410· OSTI ID:1728410

Fe4Co(BiO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.07 Å. Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.05 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.05 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.92 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.93 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co3+ and two Bi3+ atoms to form distorted OCo2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFeCoBi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to one Fe3+, one Co3+, and two equivalent Bi3+ atoms to form distorted OFeCoBi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Fe3+, one Co3+, and two equivalent Bi3+ atoms to form distorted OFeCoBi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Co3+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms.

• 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: 1728410
• Report Number(s): mp-1225360
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Co-Fe-O
Fe4Co(BiO3)5
crystal structure