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DOE OSTI2020

Materials Data on Ca11Tl9O24 by Materials Project

Ca11Tl9O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven 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 four CaO6 octahedra, corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–72°. There are a spread of Ca–O bond distances ranging from 2.45–2.64 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 2.46–2.73 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the fifth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth 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 2.47–2.80 Å. In the eleventh 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 2.48–2.76 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with three TlO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with four TlO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.64 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tl–O bond distances ranging from 2.16–2.52 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are a spread of Tl–O bond distances ranging from 2.28–2.52 Å. In the fourth Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tl–O bond distances ranging from 2.16–2.51 Å. In the fifth Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four TlO6 octahedra, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with four OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O site, O is bonded to four Ca and two equivalent Tl atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with six OCa4Tl2 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four OCa2Tl2 tetrahedra. In the third O site, O is bonded to two Ca and two equivalent Tl atoms to form distorted OCa2Tl2 tetrahedra that share corners with four OCaTl5 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fourth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two OCa3Tl2 trigonal bipyramids. In the sixth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–41°. In the seventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighth O site, O is bonded to one Ca and five Tl atoms to form OCaTl5 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with five OCa4Tl2 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa3Tl2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the tenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with two OCa2Tl2 tetrahedra, corners with five OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with two OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the eleventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCaTl3 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa4Tl2 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the fourteenth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, an edgeedge with one OCa4Tl square pyramid, and edges with four OCa3Tl2 trigonal bipyramids. In the fifteenth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCaTl3 tetrahedra, corners with six OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the sixteenth O site, O is bonded to one Ca and three Tl atoms to form distorted OCaTl3 tetrahedra that share corners with four OCaTl5 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaUCu(PO7)2 by Materials Project

CaUCu(PO7)2 crystallizes in the triclinic P1 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 O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the third Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fifty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–Ca bond length is 2.50 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–P bond length is 1.60 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–Ca bond length is 2.44 Å. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–P bond length is 1.53 Å. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.62 Å. The O–U bond length is 2.33 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. The O–U bond length is 2.28 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.51 Å. The O–U bond length is 2.39 Å. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-sixth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-eighth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. The O–Ca bond length is 2.65 Å. In the fortieth O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-first O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-eighth O site, O is bonded in a single-bond geometry to one Ca atom. The O–Ca bond length is 2.55 Å. In the forty-ninth O site, O is bonded in a single-bond geometry to one U atom. In the fiftieth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.72 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.72 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.73 Å. In the fifth 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 2.33–2.53 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the seventh 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 2.32–2.53 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.30 Å. There are seven 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 and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.33 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 Å. There are twelve 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 two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is one shorter (1.59 Å) and three longer (1.66 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 four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.59 Å) and three 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 four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the ninth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the tenth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the eleventh O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the twelfth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Al and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Si4(O5F)3 by Materials Project

Ca8Si4(O5F)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. The Ca–F bond length is 2.31 Å. In the third Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. The Ca–F bond length is 2.37 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Ca–F bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Ca–F bond lengths. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.84 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.42 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ca–F bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with three CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one OCa4 tetrahedra, corners with four FCa4 tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with three OCa3Si tetrahedra, corners with three FCa4 tetrahedra, an edgeedge with one OCa3Si tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one OCa4 tetrahedra, corners with four FCa4 tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with three OCa3Si trigonal pyramids, and edges with two FCa4 tetrahedra. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with three OCa3Si tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, edges with two FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the second F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, an edgeedge with one OCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with two equivalent OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with three OCa3Si trigonal pyramids, an edgeedge with one OCa4 tetrahedra, and an edgeedge with one FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Si10(O17F5)2 by Materials Project

Ca13Si10(O17F5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca13Si10(O17F5)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.42 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.43 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.67 Å. There are five 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 1.59–1.67 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 and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–50°. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. There are five inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth F site, F is bonded to six Ca atoms to form FCa6 octahedra that share corners with three FCa4 trigonal pyramids, corners with six OCa3Si trigonal pyramids, and faces with three FCa4 trigonal pyramids. In the fifth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Si4O17F by Materials Project

Ca9Si4O17F is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. The Ca–F bond length is 2.31 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the eighth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the ninth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. 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 six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms. F is bonded in a distorted trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9PrF20 by Materials Project

Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the ninth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are seven shorter (2.48 Å) and one longer (2.49 Å) Pr–F bond lengths. There are twenty inequivalent F sites. In the first F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa3Pr tetrahedra and edges with six FCa4 tetrahedra. In the second F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fifth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the tenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the eleventh F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twelfth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirteenth F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventeenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twentieth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Bi9)2 by Materials Project

Ca21Mn4Bi18 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to one Mn and seven Bi atoms. The Ca–Mn bond length is 3.39 Å. There are a spread of Ca–Bi bond distances ranging from 3.13–3.71 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.52 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to two Mn and seven Bi atoms. There are one shorter (3.46 Å) and one longer (3.47 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.71 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.50 Å. In the seventh Ca site, Ca is bonded to six Bi atoms to form distorted edge-sharing CaBi6 octahedra. There are a spread of Ca–Bi bond distances ranging from 3.20–3.46 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.62 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.77 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.17–3.46 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.59 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. All Mn–Bi bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (2.87 Å) and two longer (2.90 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.83 Å) and two longer (2.96 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Mn–Bi bond lengths. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to eight Ca and one Bi atom. The Bi–Bi bond length is 3.11 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two Mn atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ca and one Mn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. There are one shorter (3.13 Å) and one longer (3.48 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to seven Ca, two Mn, and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ge7Au15 by Materials Project

Ca6Au15Ge7 is beta Plutonium-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.72 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.36 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.49 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.41 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.68 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ca–Ge bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eleven Au and one Ge atom. There are a spread of Ca–Au bond distances ranging from 3.09–3.71 Å. The Ca–Ge bond length is 3.15 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are three shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.96 Å. Both Au–Ge bond lengths are 2.60 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.98 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.94–3.01 Å. Both Au–Ge bond lengths are 2.57 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.78 Å. There are one shorter (2.56 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the sixth Au site, Au is bonded in a 1-coordinate geometry to five Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the seventh Au site, Au is bonded in a 3-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.75 Å) Au–Ge bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and one Ge atom. The Au–Au bond length is 2.86 Å. The Au–Ge bond length is 2.53 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, seven Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.82–3.02 Å. The Au–Ge bond length is 2.68 Å. In the tenth Au site, Au is bonded in a distorted linear geometry to four Ca, six Au, and two Ge atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Au–Ge bond lengths. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.81 Å) and two longer (2.86 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.76 Å) and two longer (2.89 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form distorted face-sharing AuCa4GeAu7 cuboctahedra. Both Au–Au bond lengths are 2.93 Å. The Au–Ge bond length is 2.81 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three Ca and five Au atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16HN8 by Materials Project

Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the ninth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.44 Å. In the twelfth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ca–N bond lengths. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fifth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. H is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4B22H18ClO46 by Materials Project

KCa4B22H18O46Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. There are one shorter (3.29 Å) and one longer (3.35 Å) K–Cl bond lengths. There are four 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 2.39–2.86 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 2.30–2.82 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.45–2.78 Å. The Ca–Cl bond length is 2.76 Å. In the fourth 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 2.31–2.81 Å. There are twenty-two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third 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 1.35–1.42 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 1.35–1.40 Å. In the fifth 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 1.35–1.42 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the seventh 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 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the thirteenth 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 1.37–1.39 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth 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 1.36–1.38 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the twenty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the twenty-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 1.36–1.41 Å. There are eighteen inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one H atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one B and two H atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the thirty-ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the forty-third O site, O is bonded in a distorted water-like geometry to one K, one Ca, and two H atoms. In the forty-fourth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. Cl is bonded in a 1-coordinate geometry to two equivalent K and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7(B7Rh10)2 by Materials Project

Ca7(Rh10B7)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.12–3.21 Å. There are four shorter (3.24 Å) and two longer (3.25 Å) Ca–B bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.03–3.29 Å. There are two shorter (2.95 Å) and four longer (3.22 Å) Ca–B bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve Rh, and six equivalent B atoms. Both Ca–Ca bond lengths are 2.96 Å. There are four shorter (3.16 Å) and eight longer (3.17 Å) Ca–Rh bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–B bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. All Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.14 Å) and two longer (2.20 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. All Rh–B bond lengths are 2.18 Å. In the seventh Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Ca and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. All B–Rh bond lengths are 2.18 Å. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. There are two shorter (3.23 Å) and one longer (3.26 Å) B–Ca bond lengths. Both B–Rh bond lengths are 2.18 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca24Mg8B16C8O73 by Materials Project

(Ca3MgB2CO9)16O2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional and consists of two water molecules and one Ca3MgB2CO9 framework. In the Ca3MgB2CO9 framework, there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.09 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one Mg, and one B atom. In the third O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eighth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. The O–Ca bond length is 2.57 Å. In the ninth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the tenth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9ScZn9(SiO3)20 by Materials Project

NaCa9ScZn9(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sc–O bond lengths. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Sc, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Sc, one Zn, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zn, and one Si atom. In the sixth O site, O is bonded to one Ca, two Zn, and one Si atom to form distorted corner-sharing OCaZn2Si trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Sc, one Zn, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twelfth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Zn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the eighteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the nineteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-fourth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-fifth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the thirtieth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Co2(PO4)14 by Materials Project

Ca19Co2(PO4)14 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 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 2.42–2.97 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.72 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.69 Å) Ca–O bond lengths. 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 six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Co–O bond lengths. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. 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. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Mg2(PO4)14 by Materials Project

Ca19Mg2(PO4)14 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.71 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.38 Å) and three longer (2.65 Å) Ca–O bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 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 fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. 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. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Ge16(B2O17)3 by Materials Project

Ca10Ge16(B2O17)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are five 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 2.29–2.56 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 2.31–2.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.65 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.08 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.58 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.55 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.92 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the fourth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–1.95 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the seventh Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.77 Å) and one longer (1.79 Å) Ge–O bond length. In the eighth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.78 Å) and one longer (1.83 Å) Ge–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two equivalent Ge atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twenty-sixth O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Fe5(CoO8)3 by Materials Project

Sr3Ca5Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 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 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four 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. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 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 Ca–O bond distances ranging from 2.65–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.91 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the sixth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Fe2 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 one Sr, three Ca, and two Fe atoms. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth 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 twelve OSr2Ca2FeCo octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. 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 sixteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighteenth O site, O is bonded to two Sr, two Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twenty-second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with ten OSr2Ca2FeCo octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗