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DOE OSTI2020

Materials Data on SrCo2(AsO4)2 by Materials Project

SrCo2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.08–2.27 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, two Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one As5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrO2 by Materials Project

BaO(SrO) is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sr–O bond lengths are 2.65 Å. O2- is bonded to three equivalent Ba2+ and three equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa3Sr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6O25 by Materials Project

Sr10(PO4)6O crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.55 Å) and three longer (2.58 Å) Sr–O bond lengths. 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 2.63–2.80 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 2.57–2.95 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 2.56–3.00 Å. In the fifth 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 2.31–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.43–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO6 pentagonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeTeO6 by Materials Project

SrGeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sr–O bond lengths are 2.56 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4SrU3O12 by Materials Project

K4SrU3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.10 Å) and six longer (3.11 Å) K–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.44 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.19 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(BiO4)3 by Materials Project

Sr5(BiO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sr–O bond distances ranging from 2.40–2.45 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 2.49–2.97 Å. In the third 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 2.50–3.17 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Bi–O bond distances ranging from 2.10–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Sr and one Bi atom to form distorted corner-sharing OSr3Bi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Sr and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Bi atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the sixth O site, O is bonded to two Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrNb2O9 by Materials Project

Ba3SrNb2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.08 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Sr–O bond lengths are 2.46 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrTa2O9 by Materials Project

Ba3SrTa2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (3.07 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Sr–O bond lengths are 2.45 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.90 Å) and three longer (2.17 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl2O4 by Materials Project

SrAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.68 Å) Sr–O bond lengths. 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 2.57–3.03 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SrP2O7 by Materials Project

K2SrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.34 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.34 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–46°. There is three shorter (1.53 Å) and one longer (1.67 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sr2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4NbAlO8 by Materials Project

Sr4AlNbO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.44–2.88 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 2.41–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Sr–O bond distances ranging from 2.43–2.62 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 2.58–3.16 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent SrO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nb5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first 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 2.41–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Sr–O bond distances ranging from 2.44–2.68 Å. In the third 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 2.42–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.83 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the sixth 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 2.43–3.18 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Sr–O bond distances ranging from 2.41–2.56 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 2.52–2.99 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO7 pentagonal bipyramids and corners with three equivalent SrO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.14 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and a cornercorner with one NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.84–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2IrO4 by Materials Project

Sr2IrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third 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 2.50–3.20 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.97 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.87 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 2.41–2.82 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.09 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.07 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.77 Å. In the twelfth 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 2.43–2.92 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.52 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.80 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.88 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.74 Å. There are eight inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.83–2.02 Å. In the second Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.90–2.02 Å. In the third Ir4+ site, Ir4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) Ir–O bond length. In the fourth Ir4+ site, Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.90–1.99 Å. In the fifth Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.89–2.08 Å. In the sixth Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.95–2.13 Å. In the seventh Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.81–2.00 Å. In the eighth Ir4+ site, Ir4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.93 Å) Ir–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ atoms to form distorted OSr4 trigonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one OSr3Ir tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. The O–O bond length is 1.51 Å. In the eighth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir trigonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid, an edgeedge with one OSr3Ir tetrahedra, and an edgeedge with one OSr3Ir trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir tetrahedra that share a cornercorner with one OSr3Ir tetrahedra, corners with two equivalent OSr4O trigonal bipyramids, and an edgeedge with one OSr4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir tetrahedra that share a cornercorner with one OSr3Ir tetrahedra, a cornercorner with one OSr4O trigonal bipyramid, a cornercorner with one OSr3Ir trigonal pyramid, and an edgeedge with one OSr3Ir trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Ir4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. In the eighteenth O2- site, O2- is bonded to four Sr2+ and one O2- atom to form distorted OSr4O trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three OSr3Ir tetrahedra, and corners with three OSr3Ir trigonal pyramids. The O–O bond length is 1.51 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.50 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one Ir4+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ir4+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ir4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one O2- atom. In the thirty-first O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form OSr3Ir trigonal pyramids that share a cornercorner with one OSr3Ir tetrahedra, a cornercorner with one OSr4O trigonal bipyramid, and an edgeedge with one OSr3Ir trigonal pyramid. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Bi2O5 by Materials Project

Sr2Bi2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with four equivalent SrO7 pentagonal bipyramids and edges with two equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent SrO7 pentagonal bipyramids and edges with four equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.58–2.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.08 Å) and one longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrIrO6 by Materials Project

Ba2SrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.07 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.39 Å. Ir is bonded to six equivalent O atoms to form IrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Sr, and one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSrO3 by Materials Project

RbSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Rb–O bond lengths are 3.43 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.43 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3O4 by Materials Project

SrCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing OSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve equivalent OSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrSiHO4 by Materials Project

CsSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.88–3.39 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.88 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sr2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗