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DOE OSTI2020

Materials Data on RbSrSiHO4 by Materials Project

RbSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.75–3.41 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 2.48–2.74 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 36–52°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.65 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSrO3 by Materials Project

KSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All K–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 KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.42 Å. O is bonded in a linear geometry to four equivalent K and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8SrCa3(WO6)4 by Materials Project

Ba8SrCa3(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 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. 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 15–16°. All Sr–O bond lengths are 2.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, 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 14–15°. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.34 Å) and four longer (2.35 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 a cornercorner with one SrO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2O3 by Materials Project

Sr2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Sr–O bond lengths are 3.24 Å. In the second Sr site, 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.29 Å. O is bonded in a linear geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2PdO7 by Materials Project

SrPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 2.48–2.65 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. 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 41–66°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 9–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SrAl4(B2O7)2 by Materials Project

Na2SrAl4(B2O7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.94 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.85 Å) Na–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six AlO4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Sr–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.67 Å) and three longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is one shorter (1.71 Å) and three longer (1.79 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MoO6 by Materials Project

Sr3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.36 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to five Sr2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NbO6 by Materials Project

Sr3NbO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.09 Å. In the second Sr site, Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.36 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O is bonded in a distorted linear geometry to five Sr and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrO4 by Materials Project

Ba3SrO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m 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 SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Sr2 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 OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.77 Å. In the third 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 OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth 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 OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SrU3O12 by Materials Project

Na4SrU3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.07 Å) and six longer (3.08 Å) Na–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 NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.40 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 NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.17 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Sr2+, and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Cu2HgBiSbO15 by Materials Project

HgBiSr7Cu2SbO15 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three 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 2.62–2.79 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 2.63–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.89–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one SbO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. Hg2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (3.04 Å) Hg–O bond lengths. Bi5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Bi–O bond lengths are 2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Hg2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Sb5+ atom to form distorted OSr4CuSb octahedra that share corners with two OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Cu2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with six OSr4CuSb octahedra, edges with two equivalent OSr4CuSb octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Hg2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu2+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with six OSr5Sb octahedra and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Sb5+ atom to form distorted OSr5Sb octahedra that share corners with ten OSr4Cu2 octahedra and faces with two OSr4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Sb5+ atom to form distorted OSr4CuSb octahedra that share corners with six OSr4CuSb octahedra, edges with two equivalent OSr4CuSb octahedra, and faces with two equivalent OSr5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrO3 by Materials Project

CsSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Cs–O bond lengths are 3.49 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 CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.46 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrUO6 by Materials Project

Ba2SrUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- 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 UO6 octahedra. All Ba–O bond lengths are 3.18 Å. 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.41 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 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 U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sr2+, and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12SrCa3(Ru2O9)4 by Materials Project

Ba12SrCa3(Ru2O9)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one SrO6 octahedra, a faceface with one CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sr–O bond lengths are 2.37 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ca–O bond lengths are 2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. There are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m 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 UO8 hexagonal bipyramids and edges with six equivalent SrO6 octahedra. All Sr–O bond lengths are 2.55 Å. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with six equivalent SrO6 octahedra and edges with six equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of U–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrTeO6 by Materials Project

Ba2SrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Sr–O bond lengths are 2.44 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SrP2O7 by Materials Project

Rb2SrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.39 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.51 Å) and two longer (2.53 Å) Sr–O bond lengths. 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 15–43°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Sr2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SrP2O7 by Materials Project

Cs2SrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.52 Å) and two longer (2.58 Å) Sr–O bond lengths. 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 7–40°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom.

36 MATERIALS SCIENCE↗