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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Efficient CO2 and Natural Gas Refinery for Ethylene Production - Catalyst Development for Oxidative Coupling of Methane (OCM)

We designed a new electro-catalyst for oxidative coupling of methane (OCM) reaction, the structure of the Sc doped La0.3Sr0.7TiO3-d (LaSrTi) Sc doping to LaSrTi leading to lattice expansion and more distorted lattice, Investigated the effect of doping on the oxygen vacancy formation energy DFT calculations shows that Sc doping facilitate oxygen vacancy formation. Quantifying the surface basicity of the sample before and after Sc doping Sc doped sample exhibits high surface basicity.

catalysis↗
DOE OSTI2020

Materials Data on Co19Te34 by Materials Project

Co19Te34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the second Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the third Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fourth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fifth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the sixth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the seventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the eighth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the ninth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the tenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the eleventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the twelfth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the thirteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.63–2.65 Å. In the fourteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the fifteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the sixteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the seventeenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the eighteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the nineteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.63 Å) and three longer (2.65 Å) Co–Te bond lengths. There are thirty-two inequivalent Te+1.12- sites. In the first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the ninth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the tenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eleventh Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twelfth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the seventeenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eighteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the nineteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twentieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-first Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-fourth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-fifth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-sixth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-ninth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirtieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirty-first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the thirty-second Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co4O9 by Materials Project

Ta2Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.28 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.02–2.31 Å. In the fourteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.31 Å. In the fifteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the sixteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the ninth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Te4(BrO2)6 by Materials Project

Co7(TeO3)4Br6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.80 Å) Co–Br bond lengths. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.56 Å) and one longer (2.81 Å) Co–Br bond lengths. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the seventh Co2+ site, Co2+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing CoBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.77 Å. In the eighth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.65 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.57 Å) and one longer (3.08 Å) Co–Br bond lengths. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the eleventh Co2+ site, Co2+ is bonded in a distorted linear geometry to two O2- and four Br1- atoms. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.80 Å. In the twelfth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.67 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fourteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.06 Å) Co–Br bond lengths. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.47 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.47 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.48 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.46 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa5LiCo5F18 by Materials Project

Na5LiBaCo5F18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.32 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.86 Å. In the fifth Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with eight CoF6 octahedra. There are a spread of Na–F bond distances ranging from 2.73–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.32 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.34 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.76 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.85 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.87 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Li–F bond distances ranging from 2.10–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Li–F bond distances ranging from 2.10–2.15 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent LiF6 octahedra and faces with six CoF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.79–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent LiF6 octahedra and faces with six CoF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.79–2.83 Å. There are ten inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent NaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Co–F bond distances ranging from 2.02–2.09 Å. In the third Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two LiF6 octahedra, corners with four CoF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.01–2.10 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.02–2.08 Å. In the fifth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.03–2.09 Å. In the sixth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.03–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent NaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–F bond distances ranging from 2.05–2.07 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.04–2.09 Å. In the ninth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two LiF6 octahedra, corners with four CoF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.00–2.08 Å. In the tenth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.02–2.09 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the thirteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the sixteenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the seventeenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the eighteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the nineteenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-first F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-second F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-third F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the twenty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the thirtieth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7(RuO6)2 by Materials Project

Co7(RuO6)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with four OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with three OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to four Co2+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the ninth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share corners with three OCo3Ru trigonal pyramids, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co2+ atoms. In the twelfth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, a cornercorner with one OCo3Ru trigonal pyramid, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted corner-sharing OCo3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.01 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Co–O bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co6C13(SO6)2 by Materials Project

Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co4OF8 by Materials Project

Li2Co4OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.96–2.48 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.88–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.87–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with seven CoOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Li–F bond distances ranging from 1.93–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with nine CoF6 octahedra, edges with two equivalent CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.00 Å) and one longer (2.22 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoO2F4 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. The Co–O bond length is 2.07 Å. There are a spread of Co–F bond distances ranging from 2.01–2.28 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.00–2.60 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three CoOF5 octahedra, corners with four LiOF5 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Co–F bond distances ranging from 1.99–2.22 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with three CoO2F4 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 1.98–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 1.98–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with three LiOF5 octahedra, corners with four CoF6 octahedra, edges with two equivalent LiF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Co–F bond distances ranging from 2.00–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.01–2.37 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with four CoOF5 octahedra, edges with two equivalent CoO2F4 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.01–2.25 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Co–F bond distances ranging from 1.97–2.20 Å. In the twelfth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, an edgeedge with one CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Co–F bond distances ranging from 1.97–2.17 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with four LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 2.01–2.19 Å. In the fourteenth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.03–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.05–2.40 Å. In the sixteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.02–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one FLiCo4 trigonal bipyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo4 trigonal bipyramid, and an edgeedge with one FLi2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co2+ atoms to form distorted OLi2Co2 tetrahedra that share a cornercorner with one FLi2Co2 tetrahedra, corners with five FLi2Co2 trigonal pyramids, an edgeedge with one FLi2Co2 tetrahedra, edges with two FLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with two equivalent FLi2Co2 tetrahedra, corners with three FLiCo3 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with two FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with three FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi2Co2 trigonal pyramids, edges with two OLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, an edgeedge with one FLi2Co2 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo4 trigonal bipyramid, corners with four FLi2Co2 trigonal pyramids, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8C24(SO7)3 by Materials Project

Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are ten inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 3-coordinate geometry to three Co2+ atoms. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Co5C14(SO4)3 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the fourth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.88 Å. The Co–S bond length is 2.34 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.89 Å. The Co–S bond length is 2.34 Å. There are fourteen inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to one Co2+ and two S2- atoms. Both C–S bond lengths are 1.74 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a 1-coordinate geometry to two Co2+ and one S2- atom. The C–S bond length is 1.75 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCo2(PO4)2 by Materials Project

CaCo2(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.79 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.79 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.13 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the fourth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.70 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.15 Å. In the sixth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.65 Å. In the seventh Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.64 Å. In the eighth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.69 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO20 by Materials Project

Sm3La5Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.69 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.69 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.78 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.68 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.74 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.76 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.71 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.09 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.96 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.93 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.98 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. There are twenty-eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.98–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Co–O bond distances ranging from 2.00–2.29 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the twenty-second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCoP2HO7 by Materials Project

NaCoP2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.33–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.28 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.30 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.30 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.28 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(CuO10)2 by Materials Project

SmLa7Co6(CuO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.67 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.06 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.02 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. There are twenty-four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.93–2.0

36 MATERIALS SCIENCE↗