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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe4Co(BiO3)5 by Materials Project

Fe4Co(BiO3)5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.50 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.49 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCo(BiO3)2 by Materials Project

FeCo(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (2.04 Å) Fe–O bond length. Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (2.03 Å) Co–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.84 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.85 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co3+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Co3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Co(BiO3)4 by Materials Project

Fe3Co(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Fe–O bond distances ranging from 1.94–2.38 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Co–O bond distances ranging from 1.87–2.42 Å. There are four 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 2.26–2.85 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 2.25–2.93 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 2.22–2.92 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Fe3+, one Co3+, and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Co(BiO3)5 by Materials Project

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.

36 MATERIALS SCIENCE↗