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DOE OSTI2020

Materials Data on SrH6Cl2O11 by Materials Project

SrH6O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the twenty-first O site, O is bonded in a linear geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2In4Pt3 by Materials Project

Sr2Pt3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to six Pt and ten In atoms. There are two shorter (3.35 Å) and four longer (3.56 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.59–3.81 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt and nine In atoms. All Sr–Pt bond lengths are 3.46 Å. There are six shorter (3.73 Å) and three longer (3.74 Å) Sr–In bond lengths. In the third Sr site, Sr is bonded in a 1-coordinate geometry to five Pt and eight In atoms. There are one shorter (2.99 Å) and four longer (3.25 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.39–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.69–2.85 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.74 Å) and four longer (2.96 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.84 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms. In the third In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Pt atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ge5N2 by Materials Project

Sr6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to four Ge and two equivalent N atoms. There are a spread of Sr–Ge bond distances ranging from 3.37–3.60 Å. Both Sr–N bond lengths are 2.75 Å. In the second Sr site, Sr is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Sr–Ge bond distances ranging from 3.27–3.47 Å. The Sr–N bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.53 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Sr–Ge bond lengths are 3.65 Å. All Sr–N bond lengths are 2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted water-like geometry to one Sr and two equivalent N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ga4Sn3 by Materials Project

Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Sr–Ga bond lengths are 3.41 Å. All Sr–Sn bond lengths are 3.53 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Ga, and two equivalent Sn atoms. The Sr–Sr bond length is 4.10 Å. Both Sr–Ga bond lengths are 3.42 Å. Both Sr–Sn bond lengths are 3.52 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.75 Å. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Al4Sn3 by Materials Project

Sr11Al4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Sn atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Sn bond lengths are 3.54 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Al, and two equivalent Sn atoms. The Sr–Sr bond length is 4.13 Å. Both Sr–Al bond lengths are 3.46 Å. Both Sr–Sn bond lengths are 3.54 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.79 Å. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(Ge2N3)2 by Materials Project

Sr11Ge4N6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to two equivalent Ge and three equivalent N atoms. Both Sr–Ge bond lengths are 3.29 Å. There are one shorter (2.47 Å) and two longer (2.82 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent N atoms. There are one shorter (3.35 Å) and one longer (3.79 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.62 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are one shorter (2.45 Å) and four longer (2.93 Å) Sr–N bond lengths. In the fourth Sr site, Sr is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Sr–Ge bond lengths are 3.66 Å. Both Sr–N bond lengths are 2.71 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two equivalent N atoms. Both Ge–N bond lengths are 1.86 Å. In the second Ge site, Ge is bonded to twelve Sr atoms to form distorted GeSr12 cuboctahedra that share corners with four equivalent GeSr12 cuboctahedra, faces with four equivalent GeSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted edge, face, and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 32–74°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with nine NSr5Ge octahedra and faces with four equivalent GeSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Al4In3 by Materials Project

Sr11In3Al4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Al atoms. All Sr–In bond lengths are 3.60 Å. All Sr–Al bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Al atoms. The Sr–Sr bond length is 4.17 Å. Both Sr–In bond lengths are 3.57 Å. Both Sr–Al bond lengths are 3.49 Å. In the third Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.84 Å. In the fourth Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In is bonded in a 9-coordinate geometry to nine Sr atoms. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11In3Ga4 by Materials Project

Sr11In3Ga4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Ga atoms. The Sr–Sr bond length is 4.14 Å. Both Sr–In bond lengths are 3.55 Å. Both Sr–Ga bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Ga atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Ga bond lengths are 3.39 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.79 Å. In is bonded in a 9-coordinate geometry to nine Sr atoms. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.55–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 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 2.62–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 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 2.51–2.85 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 2.62–2.92 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 2.60–2.94 Å. In the eighth 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 2.60–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the eleventh 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 2.52–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the seventeenth 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 2.60–2.95 Å. In the eighteenth 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 2.50–3.13 Å. In the nineteenth 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 2.50–3.13 Å. In the twentieth 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 2.63–2.92 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.69 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.68 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (3.02 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.92 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.85 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.72 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.05 Å. In the tenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.17 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.17 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.58 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.70 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.76 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first 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 2.55–2.97 Å. In the second 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 2.54–2.98 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 2.63–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 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 2.48–2.94 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 2.63–2.95 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 2.61–2.97 Å. In the eighth 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 2.62–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the eleventh 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 2.52–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth 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 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the seventeenth 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 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth 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 2.49–3.16 Å. In the twentieth 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 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Ta8O39 by Materials Project

Sr20Ta8O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sr–O bond distances ranging from 2.42–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Sr–O bond distances ranging from 2.41–2.63 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twentieth 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 2.53–3.14 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 2.05–2.08 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ta–O bond distances ranging from 2.00–2.05 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with four SrO7 hexagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Li25La7Nb8O48 by Materials Project

Li25Sr5La7Nb8O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–1.91 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and a faceface with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the sixth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.26 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.83–2.17 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two NbO6 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.51 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.78–1.87 Å. In the fourteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. In the fifteenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–2.24 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighteenth Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.87 Å) and one longer (2.19 Å) Li–O bond lengths. In the twenty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the twenty-fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.72 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.72 Å. In the fifth Sr site, Sr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. In the third La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.61 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a faceface with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.77 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.71 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the sixth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.26 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five LiO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Nb atom. In the second O site, O is bonded in a 7-coordinate geometry to four Li, one Sr, one La, and one Nb atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the fourth O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the fifth O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two La, and one Nb atom. In the seventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the eighth O site, O is bonded to one Li, one Sr, one La, and one Nb atom to form distorted OSrLiLaNb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the eleventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with three OLiLa2Nb tetrahedra and edges with two OSrLiLaNb tetrahedra. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Li and one La atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Nb atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the fifteenth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mn5Zn9(AsO)10 by Materials Project

Sr10Mn5Zn9(AsO)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two As+2.80- and four O2- atoms. There are one shorter (3.31 Å) and one longer (3.42 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted L-shaped geometry to two As+2.80- and two O2- atoms. There are one shorter (3.12 Å) and one longer (3.39 Å) Sr–As bond lengths. There are one shorter (2.37 Å) and one longer (2.50 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.19–3.48 Å. There are a spread of Sr–O bond distances ranging from 2.35–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.21 Å. There are a spread of Sr–O bond distances ranging from 2.39–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.42 Å. There are a spread of Sr–O bond distances ranging from 2.40–2.74 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.05–3.51 Å. There are a spread of Sr–O bond distances ranging from 2.42–2.72 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to five As+2.80- and two O2- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.57 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.26 Å) and one longer (3.61 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.37–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.33 Å. There are a spread of Sr–O bond distances ranging from 2.38–2.49 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.05 Å) and one longer (3.27 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.51 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to two As+2.80- and two O2- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Mn–As bond lengths. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.70 Å. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to one As+2.80- and two O2- atoms. The Mn–As bond length is 2.66 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.82 Å. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the fifth Mn2+ site, Mn2+ is bonded in a distorted bent 150 degrees geometry to three As+2.80- and two O2- atoms. There are a spread of Mn–As bond distances ranging from 2.76–3.41 Å. There are one shorter (1.98 Å) and one longer (2.07 Å) Mn–O bond lengths. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one Zn2+ and three As+2.80- atoms. The Zn–Zn bond length is 2.41 Å. There are a spread of Zn–As bond distances ranging from 2.47–2.72 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.46–2.87 Å. The Zn–O bond length is 2.01 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.57–2.68 Å. The Zn–O bond length is 2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.47–2.58 Å. In the fifth Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.45–2.59 Å. In the sixth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.58 Å. In the eighth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.41–2.57 Å. In the ninth Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to one Zn2+, one As+2.80-, and one O2- atom. The Zn–As bond length is 2.55 Å. The Zn–O bond length is 1.98 Å. There are ten inequivalent As+2.80- sites. In the first As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to two Sr2+, two Mn2+, and three Zn2+ atoms. In the second As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, two Zn2+, and one As+2.80- atom. The As–As bond length is 2.60 Å. In the third As+2.80- site, As+2.80- is bonded in a 2-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the fourth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to three Sr2+, two Zn2+, and one As+2.80- atom. In the fifth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to four Sr2+ and three Zn2+ atoms. In the sixth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to three Sr2+ and two Zn2+ atoms. In the seventh As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the eighth As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to three Sr2+, one Mn2+, and two Zn2+ atoms. In the ninth As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the tenth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to one Sr2+ and four Zn2+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Mn2+ atom to form distorted corner-sharing OSr4Mn trigonal bipyramids. In the third O2- site, O2- is bonded to two Sr2+, one Mn2+, and one Zn2+ atom to form corner-sharing OSr2MnZn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share an edgeedge with one OSr3Mn tetrahedra and an edgeedge with one OSr3MnZn trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mn2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded to three Sr2+, one Mn2+, and one Zn2+ atom to form distorted OSr3MnZn trigonal bipyramids that share a cornercorner with one OSr3Mn tetrahedra, a cornercorner with one OSr2MnZn trigonal pyramid, and an edgeedge with one OSr3Mn tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share a cornercorner with one OSr3MnZn trigonal bipyramid and an edgeedge with one OSr3Mn tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3(CuO4)5 by Materials Project

Ba3Sr5Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.75–3.10 Å. In the second 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 2.71–2.93 Å. In the 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 2.72–2.92 Å. In the fourth 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 2.74–2.93 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 2.71–3.03 Å. In the sixth 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 2.69–2.98 Å. In the seventh 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 2.71–3.01 Å. In the eighth 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 2.73–2.92 Å. In the ninth 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 2.72–2.96 Å. In the tenth 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 2.71–2.95 Å. In the eleventh 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 2.74–2.95 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 2.68–3.20 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.95 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 2.55–3.03 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 2.51–3.10 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.00 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 2.52–2.99 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 2.53–3.08 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 2.55–3.25 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.07 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.07 Å. In the fourteenth 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 2.55–3.16 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.01 Å. In the sixteenth 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 2.54–3.23 Å. In the seventeenth 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 2.52–3.06 Å. In the eighteenth 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 2.58–3.26 Å. In the nineteenth 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 2.53–2.87 Å. In the twentieth 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 2.53–3.05 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, 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 Co–O bond distances ranging from 1.83–2.35 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.82–2.27 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.88–2.19 Å. In the fifth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.87–2.19 Å. In the ninth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.80–2.38 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two 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 Co–O bond distances ranging from 1.88–2.31 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.36 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 2.01–2.14 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.92 Å. In the seventh Cu+2.40+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe7CoO24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co7CuO24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2MnFe7O24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaCo3CuO12 by Materials Project

Sr3CaCo3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.74 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (1.98 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with ten OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with two equivalent OSr4CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with two equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr3CaCoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the seventh O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.

36 MATERIALS SCIENCE↗