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DOE OSTI2020

Materials Data on Ca2V2O9 by Materials Project

Ca2V2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one V atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one V atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Ca and one V atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Ca and one V atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one V atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MgAl2Si3O14 by Materials Project

Ca2MgAl2Si3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–2.08 Å. There are three 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 MgO6 octahedra, corners with four equivalent AlO6 octahedra, and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Mg atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one Si atom. In the seventh O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal pyramidal geometry to one Ca, two equivalent Al, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al3Si3O14 by Materials Project

Ca2Al3Si3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3O13 by Materials Project

Ca5P3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.87 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.81 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded to three Ca and one P atom to form distorted edge-sharing OCa3P tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCa2(SiO3)8 by Materials Project

KNaCa2(SiO3)8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.94–3.22 Å. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–3.05 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.44 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ca atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one O atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal pyramidal geometry to one Na, two Ca, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.48 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. In the third Mg site, Mg is bonded to six Ca and six equivalent Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, edges with twelve CaCa6Mg6 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve CaCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2P2O11 by Materials Project

Ca2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2P2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.20–3.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P trigonal pyramids. In the eighth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe3Si3O14 by Materials Project

Ca2Fe3Si3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with four FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.14 Å. There are three 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 FeO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Fe, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Si atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Fe, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one Si atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2SiO4F by Materials Project

Ca2NaSiO4F 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 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.72 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.91 Å. There are one shorter (2.28 Å) and one longer (2.71 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. The Na–F bond length is 2.34 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. The Na–F bond length is 2.20 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.59 Å. The Ca–F bond length is 2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.25–2.73 Å. The Ca–F bond length is 2.32 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 2.20–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.67 Å. There are one shorter (2.24 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.22–2.54 Å. The Ca–F bond length is 2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form CaO5F octahedra that share corners with four SiO3F tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. The Ca–F bond length is 2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. The Ca–F bond length is 2.25 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.22–2.43 Å. The Ca–F bond length is 2.68 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Ca2+ atoms to form OCa4 tetrahedra that share a cornercorner with one ONaCa4 trigonal bipyramid and a cornercorner with one ONaCa2Si trigonal pyramid. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to one Na1+ and four Ca2+ atoms to form distorted ONaCa4 trigonal bipyramids that share a cornercorner with one OCa4 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa4 tetrahedra and a cornercorner with one ONaCa4 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form distorted FNa2Ca2 trigonal pyramids that share corners with two equivalent ONaCa4 trigonal bipyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Modification by food of the calcium absorbability and physicochemical effects of calcium citrate

The food-calcium (Ca) interaction was examined in 12 healthy women (mean age 38 years) maintained on a constant metabolic diet. They underwent three phases of study, comprised of control (no Ca), Ca citrate (1 g Ca/day) during meals, and Ca citrate separately from meals. Each phase was 7 days in length and two 24-hour urine samples were collected on days 6 and 7. The rise from the control phase in urinary Ca was slightly more prominent when Ca citrate was given with meals than without (68 and 62%, respectively). The fall in urinary phosphorus was equivalent at about 25% between Ca citrate phases. The rise in urinary citrate and pH and the decline in urinary ammonium were more prominent when Ca citrate was given with meals; however, the changes were small or nonsignificant. The urinary saturation of Ca oxalate, brushite or monosodium urate did not differ between the two Ca citrate phases. There was a nonsignificant rise in serum iron during Ca citrate phases. The results suggest that: 1) dissolution and absorption of Ca citrate might be slightly greater when given with food than without; 2) that the ability of Ca citrate to attenuate crystallization of stone-forming Ca salts in urine is not modified by food; and 3) that Ca citrate may not impair iron absorption from food.

Non-NASA Center↗
DOE OSTI2024

Calcium-organic matter fouling in nanofiltration: Synchrotron-based X-ray fluorescence and absorption near-edge structure spectroscopy for speciation

Calcium (Ca)-enhanced organic matter (OM) fouling of nanofiltration (NF) membranes leads to reduced flux during desalination and requires frequent cleaning. Fouling mechanisms are not fully understood, which limits the development of targeted fouling control methods. This study employed synchrotron-based X-ray fluorescence (XRF) and X-ray absorption near-edge structure (XANES) spectroscopy to quantify the spatial distribution and mass of Ca deposition as well as changes in the Ca coordination environment characteristic of specific fouling mechanisms, respectively. Bench-scale filtration experiments were performed using feed solutions containing Ca and ten different types of organic matter (OM), as well as the common scalants, calcium carbonate (CaCO 3 ) and calcium sulfate (CaSO 4 ). Osmotic backwash (OB) was performed at regular intervals for fouling control. Ca-OM aggregation resulted in greater flux decline and lower flux recovery during OB than Ca conditioning of membranes followed by filtration of feed solution with OM. Linear combination fitting (LCF) of XANES absorption spectra from fouled membranes indicated that Ca-OM aggregation preferentially occurred for OM types that exhibited both high carboxylic group and negative charge density. Consequently, these OM types exhibited greater deposition of Ca and TOC on the membrane surface when compared to other OM types. For the coexistence of scalants and OM, Ca speciation within the fouling layer was characteristic of both Ca bound to the membrane (i.e. potential bridging, charge screening) as well as Ca-OM aggregation and deposition mechanisms, while a range of crystal polymorphs were observed to occur simultaneously. XRF and XANES represent powerful tools for the elucidation of NF fouling mechanisms by quantification of Ca deposition as well as Ca speciation. Fouling control methods should target OM types with high carboxyl group density and negative charge to neutralize or eliminate interactions with Ca.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Ca3(Bi2Pd)4 by Materials Project

Ca3(PdBi2)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted q6 geometry to two equivalent Pd and eight Bi atoms. Both Ca–Pd bond lengths are 3.12 Å. There are four shorter (3.36 Å) and four longer (3.45 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Pd and eight Bi atoms. There are a spread of Ca–Pd bond distances ranging from 3.15–3.19 Å. There are a spread of Ca–Bi bond distances ranging from 3.39–3.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ca, one Pd, and six Bi atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Bi bond distances ranging from 2.83–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ca and six Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.89–2.96 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four equivalent Ca and three Pd atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four Ca and two equivalent Pd atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to four Ca and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

Ca10Si3S3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are three shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 3.04 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.95 Å. Both Ca–Cl bond lengths are 3.05 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 2.37–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. Both Ca–Cl bond lengths are 3.12 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–3.04 Å. Both Ca–Cl bond lengths are 3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. Both Ca–Cl bond lengths are 2.98 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. Both Ca–Cl bond lengths are 3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one S6+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ga2Bi(B2O7)2 by Materials Project

Ca2Ga2Bi(B2O7)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to one B and two O atoms. The Ga–B bond length is 2.27 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–O bond length. In the second Ga site, Ga is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.04 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one Ga and three O atoms. There are a spread of B–O bond distances ranging from 1.40–1.52 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Bi atom. In the second O site, O is bonded in a distorted water-like geometry to one Ca, one Ga, and two B atoms. In the third O site, O is bonded in a 1-coordinate geometry to one B and two equivalent Bi atoms. In the fourth O site, O is bonded in a tetrahedral geometry to two Ca, one Ga, and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ga, one B, and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ga and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Ga, and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ga, one B, and one Bi atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.52 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Ga, and one O atom. The O–O bond length is 1.55 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ga and one O atom. The O–O bond length is 1.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19(Mg4H27)2 by Materials Project

Ca19(Mg4H27)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.26–2.49 Å. In the second Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are four shorter (2.35 Å) and six longer (2.49 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Ca–H bond lengths are 2.50 Å. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.95 Å) and three longer (2.02 Å) Mg–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Ca atoms. In the second H site, H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. In the third H site, H is bonded to three Ca and one Mg atom to form a mixture of distorted edge and corner-sharing HCa3Mg tetrahedra. In the fourth H site, H is bonded to two Ca and two equivalent Mg atoms to form distorted HCa2Mg2 tetrahedra that share corners with fourteen HCa4 tetrahedra and edges with seven HCa2Mg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe3Co5O24 by Materials Project

Sr6Ca2Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 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, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.75 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, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 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, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.75 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, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. There are three inequivalent Fe sites. In the first 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 0–1°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 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 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 Fe–O bond distances ranging from 1.94–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 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 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 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 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 0–1°. There are a spread of Co–O bond distances ranging from 1.87–2.01 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 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 1.84–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 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 1.84–1.93 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 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 0–1°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. 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 1.84–2.04 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. 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, one Fe, and one Co atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. 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 OSr3CaCo2 octahedra, edges with four OSr4Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. 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 Fe, and one Co atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with six OSr3CaCo2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe5(CoO8)3 by Materials Project

Sr6Ca2Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 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, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 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 2.71–2.80 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, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 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, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.79 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 1.92–1.96 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 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 Fe–O bond distances ranging from 1.93–2.07 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 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 1.93–2.00 Å. In the fifth 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 1.92–1.95 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent 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 Co–O bond distances ranging from 1.81–2.03 Å. In the second 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, 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 1.89–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 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 1.83–1.95 Å. There are sixteen 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 to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with sixteen OSr3CaFeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with five OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. 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 a mixture of distorted edge, face, and corner-sharing OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFeCo 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 twelve OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with six OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. 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 eighteen OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Fe2 octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourteenth 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 eighteen OSr3CaFeCo octahedra, edges with two equivalent OSr3CaFeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth 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 ten OSr3CaFeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co5(CuO8)3 by Materials Project

Sr6Ca2Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 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, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 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, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 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, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.77 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 CoO6 octahedra, corners with four CuO6 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 1.83–1.98 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 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 1.84–1.97 Å. In the third 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 1.85–1.97 Å. In the fourth 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 1.82–2.06 Å. 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 1.82–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 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 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 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 Cu–O bond distances ranging from 1.94–1.99 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth 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 fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourteenth 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 fourteen OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°.

36 MATERIALS SCIENCE↗