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DOE OSTI2020

Materials Data on Sr2Ca2Co3CuO10 by Materials Project

Sr2Ca2Co3CuO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.16 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.77 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.14 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.03 Å. There are sixteen 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 2.30–2.94 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 2.35–2.98 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 2.32–2.95 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.58 Å. In the fifth 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 2.28–2.87 Å. In the sixth 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 2.32–2.65 Å. In the seventh 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 2.30–2.87 Å. In the eighth 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 2.33–2.80 Å. In the ninth 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 2.26–2.94 Å. In the tenth 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 2.28–2.71 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.63 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.67 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the sixteenth 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 2.29–2.93 Å. There are twenty-four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.82–2.20 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.83–2.46 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.84–2.29 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.84–2.18 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.86–2.52 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.83–2.37 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.87–2.23 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.86–2.33 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.86–2.10 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.81–2.43 Å. In the thirteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.81–2.55 Å. In the fourteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.89–2.35 Å. In the fifteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.82–2.15 Å. In the sixteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.80–2.33 Å. In the seventeenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the eighteenth Co+3.33+ site, Co+3.33+ 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 32–34°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the nineteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the twentieth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7MgFeCo7O24 by Materials Project

Ca7MgFeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.68 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.70 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.69 Å. Mg is bonded to twelve O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.63–2.66 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.93 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 1.86 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Ca, one Mg, one Fe, and one Co atom. In the second O site, O is bonded in a distorted linear geometry to three Ca, one Mg, and two Co atoms. In the third O site, O is bonded in a distorted linear geometry to three Ca, one Mg, and two Co atoms. In the fourth O site, O is bonded to four Ca, one Fe, and one Co atom to form distorted OCa4FeCo octahedra that share corners with twelve OCa4Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with four OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded to four Ca and two Co atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Ca and two Co atoms to form distorted OCa4Co2 octahedra that share corners with twelve OCa4FeCo octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7MgCo7CuO24 by Materials Project

Ca7MgCo7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.68 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.70 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.68 Å. Mg is bonded to twelve O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.64–2.67 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.86 Å) and four longer (1.90 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 1.88 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.89 Å) and three longer (1.90 Å) Co–O bond length. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Ca, one Mg, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to three Ca, one Mg, and two Co atoms. In the third O site, O is bonded in a distorted linear geometry to three Ca, one Mg, and two Co atoms. In the fourth O site, O is bonded to four Ca, one Co, and one Cu atom to form distorted OCa4CoCu octahedra that share corners with twelve OCa4Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with four OCa4CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to four Ca and two Co atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Ca and two Co atoms to form distorted OCa4Co2 octahedra that share corners with twelve OCa4CoCu octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Co7CuO20 by Materials Project

Sr4Ca4Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.88 Å. There are sixteen 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 2.28–2.87 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 2.39–2.85 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 2.32–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. In the fifth 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 2.31–2.96 Å. In the sixth 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 2.40–2.79 Å. In the seventh 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 2.28–2.72 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the tenth 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 2.30–2.92 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. In the thirteenth 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 2.40–2.96 Å. In the fourteenth 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 2.31–2.90 Å. In the fifteenth 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 2.37–2.86 Å. In the sixteenth 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 2.28–2.84 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ 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 8–12°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the second Co+3.14+ site, Co+3.14+ 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 3–10°. There are a spread of Co–O bond distances ranging from 1.93–2.32 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Co–O bond distances ranging from 1.82–2.40 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Co–O bond distances ranging from 1.86–2.36 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the sixth Co+3.14+ site, Co+3.14+ 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 4–14°. There are a spread of Co–O bond distances ranging from 1.91–2.27 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.87–2.35 Å. In the ninth Co+3.14+ site, Co+3.14+ 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 9–13°. There are a spread of Co–O bond distances ranging from 1.84–2.35 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Co–O bond distances ranging from 1.89–2.44 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.84–2.18 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Co–O bond distances ranging from 1.91–2.30 Å. In the thirteenth Co+3.14+ site, Co+3.14+ 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 6–10°. There are a spread of Co–O bond distances ranging from 1.92–2.38 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.89–2.51 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the sixteenth Co+3.14+ site, Co+3.14+ 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 6–9°. There are a spread of Co–O bond distances ranging from 1.83–2.35 Å. In the seventeenth Co+3.14+ site, Co+3.14+ 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 28–39°. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is two shorter (1.82 Å) and two longer (1.92 Å) Co–O bond length. In the nineteenth Co+3.14+ site, Co+3.14+ 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 30–38°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the twentieth Co+3.14+ site, Co+3.14+ 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 25–36°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Si4ClO18 by Materials Project

Ca11Si4O18Cl crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 3.28 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent OCa6 octahedra, corners with three equivalent OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and edges with three equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. In the third O site, O is bonded to six Ca atoms to form distorted OCa6 octahedra that share corners with two equivalent OCa6 octahedra, corners with four equivalent OCa3Si tetrahedra, and corners with four equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent OCa6 octahedra, a cornercorner with one OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and edges with three equivalent OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 65°. Cl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with six equivalent SrCa12 cuboctahedra, corners with twelve CaSr4Ca8 cuboctahedra, edges with eighteen CaSr4Ca8 cuboctahedra, faces with eight equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra. There are six shorter (3.99 Å) and six longer (4.03 Å) Sr–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.93–4.04 Å. In the second Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. Both Ca–Ca bond lengths are 4.00 Å. In the third Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2S2O9 by Materials Project

Ca2S2O9 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.70 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(ClO4)2 by Materials Project

CaAl2Si2(O4Cl)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.32 Å. All Ca–Cl bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.39 Å. All Ca–Cl bond lengths are 2.81 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.85 Å) Ca–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded to two Ca and two equivalent Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ca atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3Zr16(PO4)24 by Materials Project

BaCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted hexagonal planar geometry to six O atoms. All Ba–O bond lengths are 2.67 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Ca–O bond lengths. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb6O21 by Materials Project

(Ca2Nb3O10)4O2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of two water molecules and one Ca2Nb3O10 sheet oriented in the (0, 0, 1) direction. In the Ca2Nb3O10 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.78 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.78 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.43 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.40 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.94–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the second O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the third O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ca and two Nb atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to four Ca and two Nb atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(B3O10)2 by Materials Project

Ca3(B3O10)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the second O site, O is bonded in a water-like geometry to two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3 by Materials Project

BaCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with six equivalent BaCa12 cuboctahedra, corners with twelve CaBa4Ca8 cuboctahedra, edges with eighteen CaBa4Ca8 cuboctahedra, faces with eight equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra. There are six shorter (4.04 Å) and six longer (4.08 Å) Ba–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen equivalent CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the second Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the third Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al2S(OF)8 by Materials Project

Ca3Al2S(OF)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. There are a spread of Ca–F bond distances ranging from 2.32–2.54 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O and four F atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Ca–O bond lengths. There are two shorter (2.24 Å) and two longer (2.33 Å) Ca–F bond lengths. Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.87 Å) and one longer (1.88 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.74–1.87 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, two equivalent Al, and one O atom. The O–O bond length is 1.60 Å. In the second O site, O is bonded in a water-like geometry to two Ca atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Ca and one Al atom. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Ca and one Al atom.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Impaired Compensation for Salt-Induced Urinary Calcium Loss in a Space Flight Model

The loss of urinary calcium (UCa) induced by high sodium (HiNa) diets is compensated for by an increase in net intestinal Ca absorption (abs.). To determine the capacity of the intestine to absorb Ca in a space flight model in which the formation of 1,25-dihydroxyvitamin D (1,25-D) is suppressed, we induced Ca loss with HiNa diets (8%) and restricted dietary Ca (0.2%). In 200 g rats with hind limbs unloaded by tail suspension (S), we examined intestinal Ca abs. by direct measurement in the duodenum (everted gut sac or S/M), vitamin D receptors (VDR) and Ca balance. We also measured serum ionized calcium (ICa), pH, parathyroid hormone (PTH) and 1,25D. PTH was related to ICa (r = -0.44, p is less than 0.02), pH (r = -0.47, p is less than 0.02) and %Ca abs. (r = -0.40, p is less than 0.05). 1,25-D was related to %Ca abs. (r = 0.60, p is less than 0.001) but not VDR or S/M. Effects of the model were lower serum 1,25-D (110 +/- 59 vs. 199 +/- 80 pg/ml, p is less than 0.005), %Ca abs. (83 +/- 6.9 vs. 93 +/- 3.2, p is less than 0.03) and Ca balance (27 +/- 0.2 vs. 30 +/- 0.3 mg/d, p is less than 0.001) in S than controls (C). The HiNa diet increased UCa excretion from 2 to 13% of dietary Ca. Responses to HiNa diets, compared to normal Na, revealed no differences in 1,25-D, Ca abs. or VDR. Ca balances were lower in HiNa (27 +/- 0.3 vs. 30 +/- 0.4 mg/d, p is less than 0.001) in spite of higher Ca intakes. The failure of S rats fed HiNa diets to increase Ca abs. in response to Na-induced Ca loss appears to be related to suppressed 1,25-D in the space flight model, the cause of which remains obscure.

Navidi, Meena↗
NASA NTRS1997

Calcium Balance in A Rat Space Flight Model

One of the main characteristics of calcium (Ca) metabolism during space flight and the human bed rest model for microgravity is negative Ca balance, attributed, to an increase in urinary Ca excretion and depressed intestinal Ca absorption. No differences or less positive Ca balances are reported after skeletal unloading in similar studies in weaning or juvenile rats. To determine Ca balances and evaluate the Ca endocrine system in mature rats exposed to a space flight model which unloaded the hind limbs by tail suspension, we modified the cage to quantify dietary, fecal and urinary Ca. Five 2-5 d balance periods in 8 loaded (C) and 8 unloaded (S) rats were compared during a 4 week study in 6 month old 490 g male rats. The first period revealed negative balances of -16+/-3 and -14+/-5 mg/d which reflected adaptation to the cages, the change in diet from Purina to AIN 76 and weight loss in both C and S. Average Ca balances in rats fed 0.1% Ca and 0.3% phosphorus (Pi) diets, remained negative in S and were less than C after 6 -10 d (-2.9 vs 0.12 mg/d, p<.05) but not thereafter. In spite of eating 10% more food than C, initial weight loss, restored in C, was never recovered in S. Fecal excretion exceeded dietary intake by -3.7% in S and reflected absorption and retention of 8.4% dietary Ca in C. Urinary Ca was the same fraction of dietary intake in S and C (9.0 vs 8.6%, NS). Serum Ca, Pi, parathyroid hormone and 1,25-dihydroxyvitamin D were the same in both groups after 28 days. In contrast to the human, a major determinant of negative Ca balance in the mature rat exposed to a space flight model appears to be losses from gastrointestinal Ca secretion, rather than urinary Ca excretion.

Arnaud, Sara B.↗
DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Bi3 by Materials Project

Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(AlBi3)2 by Materials Project

Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedra that share corners with four equivalent CaBi6 octahedra, corners with two equivalent BiCa6Al pentagonal bipyramids, edges with four CaBi6 octahedra, an edgeedge with one BiCa6Al pentagonal bipyramid, and edges with two equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Al–Bi bond distances ranging from 2.82–2.91 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Ca and two equivalent Al atoms. In the second Bi site, Bi is bonded to six Ca and one Al atom to form distorted BiCa6Al pentagonal bipyramids that share corners with four equivalent BiCa6Al pentagonal bipyramids, corners with two equivalent AlCa2Bi4 tetrahedra, edges with two equivalent BiCa6Al pentagonal bipyramids, an edgeedge with one AlCa2Bi4 tetrahedra, and faces with two equivalent BiCa6Al pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Al, and one Bi atom. The Bi–Bi bond length is 3.14 Å.

36 MATERIALS SCIENCE↗