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DOE OSTI2020

Materials Data on Sr7Zr(Si2O7)3 by Materials Project

Sr7Zr(Si2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.46–2.66 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 2.46–2.67 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra. All Sr–O bond lengths are 2.56 Å. In the fourth 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 2.46–2.66 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cu3(PO4)4 by Materials Project

Sr3Cu3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.53–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. 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 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cu3(PO4)4 by Materials Project

Sr3Cu3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.52–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.56 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. 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 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five 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 2.66–3.10 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are two shorter (2.39 Å) and four longer (2.40 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 2.61–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.20 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Sr–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 1.97–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.89–2.37 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrO2 by Materials Project

BaO(SrO) is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEuO2 by Materials Project

SrEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-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 EuO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–O bond lengths are 2.60 Å. Eu2+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–O bond lengths are 2.55 Å. O2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c 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 SrO6 octahedra that share corners with two equivalent SrO5 square pyramids, corners with six equivalent AsO4 tetrahedra, and edges with two equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Sr–O bond distances ranging from 2.43–2.62 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO5 square pyramids, and an edgeedge with one SrO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–51°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ta2O9 by Materials Project

Sr4Ta2O9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Sr–O bond distances ranging from 2.41–2.45 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Sr–O bond distances ranging from 2.42–2.44 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 2.50–2.91 Å. In the fourth 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 2.49–3.00 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 2.46–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three SrO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three SrO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Ta5+ atoms to form distorted corner-sharing OSr2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Ta5+ atom to form distorted corner-sharing OSr3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEu4O5 by Materials Project

SrEu4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent EuO6 octahedra, and edges with twelve equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.56 Å) and four longer (2.60 Å) Sr–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five equivalent EuO6 octahedra, edges with three equivalent SrO6 octahedra, and edges with nine equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Eu–O bond distances ranging from 2.51–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Eu2+ atoms to form OSr2Eu4 octahedra that share corners with six OSr2Eu4 octahedra and edges with twelve OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Eu bond distances ranging from 2.51–2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrTa2O9 by Materials Project

Ba3SrTa2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- atoms to form distorted BaO9 cuboctahedra that share corners with nine equivalent BaO9 cuboctahedra, edges with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent TaO6 octahedra. There are three shorter (2.92 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO9 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.95 Å) and six longer (3.01 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, edges with six equivalent BaO9 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Sr–O bond lengths are 2.41 Å. Ta5+ 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 seven BaO9 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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 Sr3CdO4 by Materials Project

Sr3CdO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.55 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve OSr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Sr bond lengths are 2.55 Å. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaO2 by Materials Project

CaSrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.52 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form a mixture of edge and corner-sharing OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form OSr2Ca4 octahedra that share corners with six equivalent OSr2Ca4 octahedra and edges with twelve OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdO2 by Materials Project

SrCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.51 Å) Sr–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.51 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OSr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Cd2+ atoms to form OSr2Cd4 octahedra that share corners with six equivalent OSr2Cd4 octahedra and edges with twelve OSr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sr2Li3B3(PO4)6 by Materials Project

Li3Cs2Sr2B3P6O24 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.18 Å) and three longer (3.34 Å) Cs–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.50 Å) and three longer (2.60 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 2.55–3.00 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 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 a cornercorner with one SrO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Li1+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one Sr2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaO4 by Materials Project

Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.56 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form OSr4Ca2 octahedra that share corners with six equivalent OSr4Ca2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sr3Ca(WO6)4 by Materials Project

Ba8Sr3Ca(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Sr–O bond distances ranging from 2.43–2.45 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Sr–O bond lengths are 2.43 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ca–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO6 octahedra and corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Sr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SrO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.09 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SrO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.90–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ni2BiO10 by Materials Project

Sr5Ni2BiO10 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm 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 SrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.67 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 2.61–2.73 Å. Ni+3.50+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.89–2.44 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with four equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.67 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ni+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. In the second O2- site, O2- is bonded to five Sr2+ and one Ni+3.50+ atom to form distorted OSr5Ni octahedra that share corners with fourteen OSr4Ni2 octahedra, edges with eight OSr4Bi2 octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Bi3+ atom to form distorted OSr4NiBi octahedra that share corners with fourteen OSr4Ni2 octahedra, edges with eight OSr4Bi2 octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.

36 MATERIALS SCIENCE↗