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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2Rh2O7 by Materials Project

Rh2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.03 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.53 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Rh12O29 by Materials Project

Rh12Bi6O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.96–2.11 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Rh–O bond distances ranging from 1.93–2.10 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.07 Å. In the fourth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 2.00–2.07 Å. In the fifth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.09 Å. In the sixth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the seventh Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the eighth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.14 Å. In the ninth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. There are four 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 2.30–2.60 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 2.32–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 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 2.12–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of edge and corner-sharing OBiRh3 trigonal pyramids. In the second O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Rh+3.33+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OBi4 tetrahedra, corners with seven OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with two equivalent OBi4 tetrahedra, a cornercorner with one OBiRh3 trigonal pyramid, and edges with two equivalent OBiRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBiRh3 tetrahedra, corners with four OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with three OBi4 tetrahedra, corners with four OBiRh3 trigonal pyramids, and edges with two OBiRh3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 trigonal pyramids that share corners with five OBi4 trigonal pyramids, an edgeedge with one OBiRh3 tetrahedra, and an edgeedge with one OBiRh3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the eighteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiRhO3 by Materials Project

BiRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Rh–O bond distances ranging from 2.08–2.12 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rh3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OBi2Rh2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Rh12O41 by Materials Project

Rh12Bi12O41 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent Rh+3.83+ sites. In the first Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the third Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are five shorter (2.02 Å) and one longer (2.03 Å) Rh–O bond lengths. In the fourth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the fifth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.02 Å) and two longer (2.03 Å) Rh–O bond lengths. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.53 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.56 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Rh2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and an edgeedge with one OBi2Rh2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Rh8O27 by Materials Project

Rh8Bi8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.52 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and edges with six OBi2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three equivalent OBi2Rh2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Rh+3.75+ and two Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗