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DOE OSTI2020

Materials Data on Ni(RhO2)2 by Materials Project

Ni(RhO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. All Ni–O bond lengths are 2.02 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhO2 by Materials Project

RhO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.98 Å) and four longer (2.00 Å) Rh–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(RhO2)2 by Materials Project

Ni(RhO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent RhO6 octahedra. There are two shorter (2.07 Å) and four longer (2.08 Å) Rh–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. All Ni–O bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom.

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 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 Be3Bi(RhO2)9 by Materials Project

Be3Bi(RhO2)9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.55 Å. There are three inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ 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 58–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.12 Å. In the second Rh3+ site, Rh3+ 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 58–62°. There are a spread of Rh–O bond distances ranging from 2.03–2.12 Å. In the third Rh3+ site, Rh3+ 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 58–62°. There are a spread of Rh–O bond distances ranging from 2.04–2.13 Å. Bi3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to three Rh3+ and one Bi3+ atom to form distorted corner-sharing OBiRh3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd(RhO2)8 by Materials Project

Na3Cd(RhO2)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are eight inequivalent Rh+3.38+ sites. In the first Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.07 Å. In the second Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.12 Å. In the third Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the fourth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.07 Å. In the fifth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.10 Å. In the sixth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.12 Å. In the seventh Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the eighth Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the second O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Rh+3.38+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd(RhO2)4 by Materials Project

NaCd(RhO2)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are four inequivalent Rh+3.25+ sites. In the first Rh+3.25+ site, Rh+3.25+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the second Rh+3.25+ site, Rh+3.25+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the third Rh+3.25+ site, Rh+3.25+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. In the fourth Rh+3.25+ site, Rh+3.25+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Rh+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Rh+3.25+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, three Rh+3.25+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with two equivalent ONaCdRh3 trigonal bipyramids, and edges with three equivalent ONa2Rh3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Rh+3.25+ atoms to form distorted ONa2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids, edges with four equivalent ONa2Rh3 square pyramids, and edges with three equivalent ONaCdRh3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids and edges with four equivalent OCd2Rh3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.25+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(RhO2)2 by Materials Project

CaRh2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ 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 51–62°. There are a spread of Rh–O bond distances ranging from 2.06–2.12 Å. In the second Rh3+ site, Rh3+ 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 51–62°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(RhO2)2 by Materials Project

MgRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 2.03 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. O2- is bonded to one Mg2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OMgRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(RhO2)2 by Materials Project

CuRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OCuRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(RhO2)2 by Materials Project

ZnRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Rh3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(RhO2)2 by Materials Project

NaRh2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. There are two inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.07 Å. In the second Rh+3.50+ site, Rh+3.50+ 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 50–59°. There are two shorter (2.04 Å) and four longer (2.06 Å) Rh–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Rh+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Rh+3.50+ 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 Co(RhO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(RhO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(RhO2)2 by Materials Project

CuRh2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. All Cu–O bond lengths are 2.03 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗