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DOE OSTI2020

Materials Data on Ca3(PO4)2 by Materials Project

Ca3(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.30 Å) Ca–O bond lengths. 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 2.34–2.79 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 2.38–2.71 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 2.39–2.79 Å. In the fifth 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 2.35–2.56 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the seventh 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 2.36–2.93 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.30 Å) Ca–O bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.70 Å) Ca–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9Ti9Nb(SiO5)10 by Materials Project

NaCa9Ti9Nb(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. There are nine inequivalent Ca2+ sites. In the first 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 second 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 2.28–2.63 Å. In the third 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 2.28–2.63 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 2.28–2.63 Å. In the fifth 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 2.26–2.73 Å. In the sixth 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 2.28–2.65 Å. In the seventh 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 2.27–2.64 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 2.28–2.63 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 2.28–2.63 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.84–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.84–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaGe by Materials Project

CaGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form CaGe6 octahedra that share corners with six equivalent GaCa3Ge3 octahedra, edges with six equivalent CaGe6 octahedra, and edges with six equivalent GaCa3Ge3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Ge bond lengths are 3.12 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.00 Å. Ga is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted GaCa3Ge3 octahedra that share corners with three equivalent CaGe6 octahedra, corners with six equivalent GaCa3Ge3 octahedra, edges with three equivalent CaGe6 octahedra, edges with six equivalent GaCa3Ge3 octahedra, and a faceface with one GaCa3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. All Ga–Ge bond lengths are 2.56 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2TiSi2O8F by Materials Project

NaCa2TiSi2O8F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO3F tetrahedra, corners with two TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with four SiO3F trigonal pyramids, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent SiO3F tetrahedra, corners with three SiO3F trigonal pyramids, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ca–O bond distances ranging from 2.39–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.87 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five SiO3F trigonal pyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two SiO3F trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is two shorter (1.79 Å) and two longer (1.90 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two NaO6 octahedra, corners with two CaO6 octahedra, a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Ti–O bond distances ranging from 1.78–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO3F trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.80–1.92 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one NaO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.58–1.62 Å. The Si–F bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.59–1.61 Å. The Si–F bond length is 1.79 Å. In the third Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the sixth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Si–O bond distances ranging from 1.58–1.63 Å. The Si–F bond length is 1.84 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.58–1.62 Å. The Si–F bond length is 1.81 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(PO4)2 by Materials Project

Ca3(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Ca–O bond lengths are 2.23 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.45 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 2.25–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.67 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 2.26–2.78 Å. In the sixth 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 2.26–2.69 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 2.26–2.85 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ca–O bond lengths are 2.26 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.81 Å) Ca–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.57 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 two equivalent CaO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. 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 in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.68 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.69 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one O2- atom. The O–O bond length is 1.51 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one P5+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3YAl3B4O15 by Materials Project

Ca3YAl3B4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.19–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.17–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two AlO6 octahedra, corners with three CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–O bond distances ranging from 2.44–2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.18–2.51 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ca–O bond distances ranging from 2.17–2.47 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 2.45–2.64 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 2.44–2.70 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.15–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.58 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one YO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–O bond distances ranging from 1.82–2.17 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+, two equivalent Al3+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10V5Fe15(BiO24)2 by Materials Project

(CaO2)2Ca8V5Fe15(BiO22)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two calcium hydrate molecules and one Ca8V5Fe15(BiO22)2 framework. In the Ca8V5Fe15(BiO22)2 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.39 Å) and one longer (1.48 Å) Ca–O bond length. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one V5+, one Bi3+, and four O2- atoms. The Ca–V bond length is 2.21 Å. The Ca–Bi bond length is 2.20 Å. There are a spread of Ca–O bond distances ranging from 2.19–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and four O2- atoms. The Ca–V bond length is 2.23 Å. The Ca–Fe bond length is 2.21 Å. There are a spread of Ca–O bond distances ranging from 2.01–2.43 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+ and four O2- atoms. The Ca–V bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 1.81–2.48 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.10 Å. In the second V5+ site, V5+ is bonded in a distorted octahedral geometry to two equivalent Ca2+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.42 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to two equivalent Bi3+ and four O2- atoms. Both V–Bi bond lengths are 2.31 Å. There are two shorter (2.04 Å) and two longer (2.42 Å) V–O bond lengths. In the fourth V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.71 Å) and two longer (2.01 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.69 Å) and two longer (2.01 Å) V–O bond length. There are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.49–2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.64 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.67 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.54–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.35 Å. In the sixth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.88 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.17 Å. In the ninth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to one Ca2+, one V5+, and four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.70 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Bi3+, and two O2- atoms. Both O–O bond lengths are 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. The O–O bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Fe3+, and two O2- atoms. The O–O bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.61 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.64 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9La5Br33 by Materials Project

Ca9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.91–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.01–3.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.14–3.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.62 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.22 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.00–3.52 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 3.00–3.38 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 2.98–3.36 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.00–3.23 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.23 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.03–3.17 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing BrCa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ca2+ and two equivalent La3+ atoms to form distorted BrCa2La2 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with two BrCa2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing BrCa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with six BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of distorted edge and corner-sharing BrCa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with nine BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with seven BrCa2La2 tetrahedra and edges with five BrCa3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa2La2 tetrahedra and edges with three BrCa3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Br1- site, Br1- is bonded to four Ca2+ atoms to form BrCa4 tetrahedra that share corners with nine BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the thirty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9La5Cl33 by Materials Project

Ca9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.90–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.85–3.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.19 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.88–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.78–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 3.00–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.87–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.02 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.86–3.24 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.22 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.12 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.85–2.96 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ca2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form distorted ClCa4 tetrahedra that share corners with eight ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of distorted corner and edge-sharing ClCa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with nine ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with five ClCa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Si3 by Materials Project

Ca5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing CaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.05–3.24 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ca and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFe2F10 by Materials Project

CaFe2F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded to seven F atoms to form distorted CaF7 pentagonal bipyramids that share corners with four FeF6 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Ca–F bond distances ranging from 2.25–2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one CaF7 pentagonal bipyramid, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–F bond distances ranging from 1.76–2.02 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with three equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Fe–F bond distances ranging from 1.76–2.00 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one Ca and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Ca and one Fe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Fe atom. In the seventh F site, F is bonded in a single-bond geometry to one Fe atom. In the eighth F site, F is bonded in a linear geometry to one Ca and one Fe atom. In the ninth F site, F is bonded in a 3-coordinate geometry to one Ca and two equivalent Fe atoms. In the tenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe7CoO24 by Materials Project

Sr6Ca2Fe7CoO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.75 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.92 Å) and five longer (1.94 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form a mixture of distorted edge, corner, and face-sharing OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom. In the ninth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4FeCo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co7CuO24 by Materials Project

Sr6Ca2Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.74 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.73 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. There are five 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 CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the second 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, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.89 Å) and four longer (1.91 Å) Co–O bond length. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.95 Å) and one longer (1.97 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with eighteen OSr3CaCoCu octahedra, edges with four OSr3CaCo2 octahedra, and faces with seven OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr3CaCo2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCoCu octahedra, edges with four OSr3CaCoCu octahedra, and faces with seven OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr3CaCoCu octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with twenty-two OSr3CaCo2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty OSr3CaCoCu octahedra, edges with four OSr4CoCu octahedra, and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with eighteen OSr4CoCu octahedra and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty OSr4CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2MnFe7O24 by Materials Project

Sr6Ca2MnFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.75 Å) and nine longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are seven shorter (2.75 Å) and five longer (2.76 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.73–2.76 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.93 Å) and five longer (1.94 Å) Mn–O bond length. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Mn, and one Fe atom. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4MnFe octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Mn, and one Fe atom. In the ninth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4MnFe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe5(CoO8)3 by Materials Project

Sr7CaFe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are two 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 CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.88–1.94 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 CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eight OSr4Fe2 octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with five OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with eight OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the twelfth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the thirteenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with six OSr4FeCo octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with ten OSr4FeCo octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe3 by Materials Project

CaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.19 Å) and four longer (3.51 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.15 Å) and eight longer (3.21 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.61 Å) and four longer (2.79 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.68 Å) and two longer (2.82 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2(SiO4)3 by Materials Project

Ca2Al2(SiO4)3 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent Si sites. In the first Si site, 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 is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sn3 by Materials Project

Ca5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing CaSn5 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.20–3.44 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗