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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr6(RhO3)5 by Materials Project

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are three inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted corner and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4RhO6 by Materials Project

Sr4RhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. Rh4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. O2- is bonded to five Sr2+ and one Rh4+ atom to form a mixture of distorted corner, edge, and face-sharing OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6(RhO3)5 by Materials Project

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. There are six inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.04–2.08 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fifth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the sixth Rh+3.60+ site, Rh+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Rh2O7 by Materials Project

Sr3Rh2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.77 Å) Sr–O bond lengths. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Rh–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Rh4+ atom to form OSr5Rh octahedra that share corners with five OSr4Rh2 octahedra and edges with eight equivalent OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Rh4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2RhO4 by Materials Project

Sr2RhO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four shorter (1.99 Å) and two longer (2.11 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Rh4+ atom to form a mixture of edge and corner-sharing OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(RhO2)16 by Materials Project

Sr3(RhO2)16 is Marcasite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.72 Å. There are sixteen inequivalent Rh+3.62+ sites. In the first Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.07 Å. In the second Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the third Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fourth Rh+3.62+ site, Rh+3.62+ 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 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fifth Rh+3.62+ site, Rh+3.62+ 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 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the sixth Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 2.00–2.08 Å. In the seventh Rh+3.62+ site, Rh+3.62+ 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 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eighth Rh+3.62+ site, Rh+3.62+ 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 55–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the ninth Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 1.94–2.09 Å. In the tenth Rh+3.62+ site, Rh+3.62+ 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 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eleventh Rh+3.62+ site, Rh+3.62+ 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 55–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the twelfth Rh+3.62+ site, Rh+3.62+ 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 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the thirteenth Rh+3.62+ site, Rh+3.62+ 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 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fourteenth Rh+3.62+ site, Rh+3.62+ 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 54–60°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fifteenth Rh+3.62+ site, Rh+3.62+ 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 54–60°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Rh+3.62+ site, Rh+3.62+ 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 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the twenty-second O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(RhO2)2 by Materials Project

SrRh2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.61 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.46 Å) and four longer (2.59 Å) Sr–O bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Rh3+ atoms to form OSrRh3 trigonal pyramids that share corners with four equivalent OSr2Rh3 trigonal bipyramids, corners with three equivalent OSrRh3 trigonal pyramids, and edges with four equivalent OSr2Rh3 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Rh3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three Rh3+ atoms to form OSr2Rh3 trigonal bipyramids that share corners with five equivalent OSr2Rh3 trigonal bipyramids, corners with two equivalent OSrRh3 trigonal pyramids, edges with four equivalent OSr2Rh3 trigonal bipyramids, and edges with two equivalent OSrRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRhO3 by Materials Project

SrRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Sr–O bond lengths are 2.83 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(RhO3)4 by Materials Project

Sr5Rh4O12 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.11 Å) Rh–O bond lengths. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) Rh–O bond lengths. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Rh+3.50+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRhO3 by Materials Project

SrRhO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.79 Å) Sr–O bond lengths. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. All Rh–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRhO3 by Materials Project

SrRhO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.84 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are four shorter (2.04 Å) and two longer (2.05 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2RhO4 by Materials Project

Sr2RhO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Rh4+ atom to form distorted OSr5Rh octahedra that share corners with seventeen OSr4Rh2 octahedra, edges with eight equivalent OSr5Rh octahedra, and faces with four equivalent OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRhO3 by Materials Project

SrRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (2.03 Å) and four longer (2.04 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms.

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