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DOE OSTI2020

Materials Data on Ba5P3O13 by Materials Project

Ba5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.96 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2(SiO5)2 by Materials Project

BaAl2Si2O8O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and one BaAl2Si2O8 sheet oriented in the (0, 0, 1) direction. In the BaAl2Si2O8 sheet, there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. All Ba–O bond lengths are 2.63 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.62 Å. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. There are eight 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.69 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to one Al and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two equivalent Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BaTa6(Br5O)3 by Materials Project

Cs2BaTa6(OBr5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the fourth Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.72 Å. In the ninth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the tenth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eleventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.98 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. There are twenty-nine inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the ninth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the tenth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eleventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the twelfth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the thirteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fourteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fifteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the seventeenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the eighteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the nineteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twentieth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-first Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-second Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-third Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-ninth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Ho16Zn8Pt4O57 by Materials Project

Ba17Ho16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.40 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.49 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ho–O bond distances ranging from 2.23–2.53 Å. In the fourth Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one HoO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two HoO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four HoO7 pentagonal bipyramids and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Ho atoms to form OBa2Ho4 octahedra that share corners with ten OBa2Ho4 octahedra and faces with eight equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3HoZnPt octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O site, O is bonded to four Ba, one Ho, and one Pt atom to form distorted OBa4HoPt octahedra that share corners with eight OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Ho, and one Pt atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ba, three Ho, and one Zn atom. In the sixth O site, O is bonded to four equivalent Ba, one Ho, and one Pt atom to form OBa4HoPt octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five equivalent OBa4HoPt octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventh O site, O is bonded to three Ba, one Ho, one Pt, and one Zn atom to form distorted OBa3HoZnPt octahedra that share corners with eight OBa4HoZn octahedra and faces with five OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Ho, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Ho, and one Zn atom to form distorted OBa4HoZn octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two Ba, three Ho, and one Zn atom to form distorted OBa2Ho3Zn octahedra that share corners with ten OBa2Ho4 octahedra, edges with two equivalent OBa2Ho3Zn octahedra, and faces with four OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Dy16Zn8Pt4O57 by Materials Project

Ba17Dy16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.36 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one DyO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.44 Å. In the second Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the third Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.53 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four DyO7 pentagonal bipyramids and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Dy, and one Pt atom. In the third O site, O is bonded to two Ba, three Dy, and one Zn atom to form distorted OBa2Dy3Zn octahedra that share corners with ten OBa4DyZn octahedra, edges with two equivalent OBa2Dy3Zn octahedra, and faces with four OBa2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3DyZnPt octahedra, edges with eight OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fifth O site, O is bonded to four Ba, one Dy, and one Pt atom to form distorted OBa4DyPt octahedra that share corners with eight OBa3DyZnPt octahedra, edges with five OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the seventh O site, O is bonded to three Ba, one Dy, one Pt, and one Zn atom to form distorted OBa3DyZnPt octahedra that share corners with eight OBa4DyPt octahedra and faces with five OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded to four equivalent Ba, one Dy, and one Pt atom to form OBa4DyPt octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the ninth O site, O is bonded to four Ba, one Dy, and one Zn atom to form distorted OBa4DyZn octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Dy atoms to form OBa2Dy4 octahedra that share corners with ten OBa2Dy4 octahedra and faces with eight equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Tm16Zn8Pt4O57 by Materials Project

Ba17Tm16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.10 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.25 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the second Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.46 Å. In the fourth Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one TmO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.43 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Zn–O bond distances ranging from 1.96–2.14 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.15 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four equivalent Ba, one Tm, and one Pt atom to form OBa4TmPt octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five equivalent OBa4TmPt octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O site, O is bonded in a 4-coordinate geometry to two Ba, three Tm, and one Zn atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two Tm, and one Pt atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba, three Tm, and one Zn atom. In the fifth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the sixth O site, O is bonded to three Ba, one Tm, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–58°. In the seventh O site, O is bonded to two Ba, three Tm, and one Zn atom to form distorted OBa2Tm3Zn octahedra that share corners with ten OBa5Zn octahedra, edges with two equivalent OBa2Tm3Zn octahedra, and faces with four OBa2Tm4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded to four Ba, one Tm, and one Pt atom to form distorted OBa4TmPt octahedra that share corners with eight OBa4TmPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the ninth O site, O is bonded to four Ba, one Tm, and one Zn atom to form distorted OBa4TmZn octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Tm atoms to form OBa2Tm4 octahedra that share corners with ten OBa2Tm4 octahedra and faces with eight equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Y16Zn8Pt4O57 by Materials Project

Ba17Y16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.36 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.30–2.41 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Y–O bond distances ranging from 2.24–2.54 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.17 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Y atoms to form OBa2Y4 octahedra that share corners with ten OBa2Y4 octahedra and faces with eight equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Ba, one Y, one Pt, and one Zn atom to form distorted OBa3YZnPt octahedra that share corners with eight OBa4YZn octahedra and faces with five OBa4YPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the third O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa2Y3Zn octahedra, edges with eight OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Y, and one Pt atom. In the fifth O site, O is bonded to four Ba, one Y, and one Pt atom to form distorted OBa4YPt octahedra that share corners with eight OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Y, and one Zn atom. In the seventh O site, O is bonded to two Ba, three Y, and one Zn atom to form distorted OBa2Y3Zn octahedra that share corners with ten OBa2Y3Zn octahedra, edges with two equivalent OBa2Y3Zn octahedra, and faces with four OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Y, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Y, and one Zn atom to form distorted OBa4YZn octahedra that share corners with nine OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to four equivalent Ba, one Y, and one Pt atom to form OBa4YPt octahedra that share corners with nine OBa4YPt octahedra, edges with five equivalent OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Mo2O6F13 by Materials Project

Ba4Mo2O6F13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to three O and seven F atoms. There are two shorter (2.94 Å) and one longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.92 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.65 Å) and one longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.85 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two O and nine F atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.96 Å. Mo is bonded to three O and three F atoms to form distorted corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. There are a spread of Mo–F bond distances ranging from 2.02–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Mo atoms. In the third O site, O is bonded in an L-shaped geometry to two Ba atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Mo atom. In the third F site, F is bonded to three Ba and one Mo atom to form FBa3Mo tetrahedra that share corners with three equivalent FBa4 tetrahedra and an edgeedge with one FBa3Mo tetrahedra. In the fourth F site, F is bonded in a water-like geometry to two Ba atoms. In the fifth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth F site, F is bonded in a water-like geometry to two Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Hg103 by Materials Project

Ba20Hg103 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.69–3.87 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.39–3.68 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.77–3.92 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.36 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.03 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.35 Å. In the fifth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and five Hg atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to three equivalent Ba and nine Hg atoms. In the eighth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the ninth Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are one shorter (3.15 Å) and three longer (3.28 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba and four Hg atoms. The Hg–Hg bond length is 2.99 Å. In the eleventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the twelfth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba and four Hg atoms. All Hg–Hg bond lengths are 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn2Bi by Materials Project

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Zn5Hg99 by Materials Project

Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Zn2CuGe20 by Materials Project

Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.55 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.55 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å. In the twelfth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Cd4Hg99 by Materials Project

Ba20Hg99Cd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.85 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.54–4.07 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–3.70 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.97 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.09 Å. In the second Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form distorted face-sharing HgBa3Hg9 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.18–3.33 Å. In the third Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba, three Hg, and one Cd atom. The Hg–Hg bond length is 3.02 Å. The Hg–Cd bond length is 3.23 Å. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.15 Å) and three longer (3.20 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. All Hg–Hg bond lengths are 3.10 Å. The Hg–Cd bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 1-coordinate geometry to three Ba, three Hg, and one Cd atom. The Hg–Cd bond length is 2.93 Å. In the tenth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 1-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. The Hg–Cd bond length is 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba3Sb4 by Materials Project

K2Ba3Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.72 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.43–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.99 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.63–4.06 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.10 Å. In the seventh K1+ site, K1+ is bonded to five Sb2- atoms to form KSb5 trigonal bipyramids that share corners with two equivalent BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 square pyramid, and an edgeedge with one BaSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.52–3.92 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.02 Å. In the ninth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.52–3.87 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.88 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.68 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.02 Å. In the fourteenth K1+ site, K1+ is bonded to five Sb2- atoms to form distorted KSb5 square pyramids that share a cornercorner with one BaSb6 octahedra, an edgeedge with one BaSb6 octahedra, and a faceface with one BaSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Sb bond distances ranging from 3.58–3.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.79 Å. In the sixteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.43–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.64 Å. In the third Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 square pyramids that share corners with two equivalent BaSb6 octahedra and an edgeedge with one KSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.47–3.76 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb2- atoms to form distorted BaSb6 octahedra that share a cornercorner with one KSb5 square pyramid, corners with two equivalent BaSb5 square pyramids, corners with two equivalent BaSb5 trigonal bipyramids, and an edgeedge with one KSb5 square pyramid. There are a spread of Ba–Sb bond distances ranging from 3.51–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.71 Å. In the eighth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.44–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent KSb5 trigonal bipyramids, corners with two BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 trigonal bipyramid, and a faceface with one BaSb5 trigonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.44–3.56 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.39–3.69 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.40–3.72 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–3.99 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.76 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.88 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.66 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.39–3.97 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.37–4.05 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent BaSb6 octahedra and a faceface with one KSb5 square pyramid. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.92 Å. In the twentieth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with three BaSb5 trigonal bipyramids, an edgeedge with one KSb5 trigonal bipyramid, and edges with two BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.40–3.99 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.83 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.75 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.67 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–3.65 Å. There are thirty-two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.05 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.02 Å. In the seventh Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Sb–Sb bond lengths. In the eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the ninth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the tenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the eleventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the twelfth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the fourteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, four Ba2+, and one Sb2- atom. In the fifteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five K1+ and three Ba2+ atoms. In the sixteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+ and four Ba2+ atoms. In the seventeenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+ and six Ba2+ atoms. In the eighteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+ and five Ba2+ atoms. In the nineteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the twentieth Sb2- site, Sb2- is bonded in a distorted pentagonal bipyramidal geometry to two K1+ and five Ba2+ atoms. In the twenty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.06 Å. In the twenty-second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. Both Sb–Sb bond lengths are 2.95 Å. In the twenty-fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the twenty-fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the twenty-sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.97 Å. In the twenty-seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-ninth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirtieth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. In the thirty-second Sb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Al2Ge7 by Materials Project

Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.49–2.52 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.67 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba and one Al atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.62 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ba, one Al, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, one Al, and three Ge atoms. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to six Ba and one Al atom. In the sixth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4CoCu7O24 by Materials Project

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. 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 BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.98 Å) and three longer (1.99 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.98 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.98 Å) and four longer (1.99 Å) Cu–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with four equivalent OBaSr3Cu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O20 by Materials Project

Ba6Sr2CoCu7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.36 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.99 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.30 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.04 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.36 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.25 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.60 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.83–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.80–2.07 Å. There are twenty-eight inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 2.04–2.31 Å. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the tenth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.02–2.25 Å. In the eleventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the twelfth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the thirteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.81–1.89 Å. In the fourteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the fifteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahe

36 MATERIALS SCIENCE↗