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DOE OSTI2020

Materials Data on Ba9(RhO3)8 by Materials Project

Ba9Rh8O24 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. There are five inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Rh–O bond lengths. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Rh–O bond lengths. In the fifth Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Rh+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh+3.75+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Rh+3.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Rh+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(RhO2)14 by Materials Project

Ba3(RhO2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.19 Å. There are fourteen inequivalent Rh+3.57+ sites. In the first Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.98–2.10 Å. In the second Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.07 Å. In the third Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the fourth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.94–2.11 Å. In the fifth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.10 Å. In the sixth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Rh–O bond distances ranging from 1.95–2.11 Å. In the seventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 2.00–2.09 Å. In the eighth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the ninth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the tenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the eleventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.09 Å. In the twelfth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the thirteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the fourteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRhO3 by Materials Project

BaRhO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RhO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.92 Å) and six longer (3.07 Å) Ba–O bond lengths. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RhO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRhO3 by Materials Project

BaRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Ba–O bond lengths are 2.90 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Rh4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗