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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi(CO3)3 by Materials Project

(Bi(CO2)3)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Bi(CO2)3 framework. In the Bi(CO2)3 framework, there are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one C and two equivalent Bi atoms.

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 Fe3CoBi4(AsO6)4 by Materials Project

Fe3CoBi4(AsO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.76–2.21 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.78 Å. In the second Bi4+ site, Bi4+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three AsO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and corners with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Bi4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoBi2(AsO6)2 by Materials Project

FeCoBi2(AsO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.05 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 four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.76–2.15 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.84 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.87 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Bi4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom.

36 MATERIALS SCIENCE↗