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DOE OSTI2020

Materials Data on Sr2Pr2PtO6 by Materials Project

Sr2Pr2PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent PtO6 octahedra, corners with nine equivalent PrO6 octahedra, edges with three equivalent SrO6 octahedra, a faceface with one PrO6 octahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.53 Å) and three longer (2.59 Å) Sr–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form distorted PrO6 octahedra that share corners with nine equivalent SrO6 octahedra, edges with three equivalent PrO6 octahedra, edges with three equivalent PtO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.37 Å) and three longer (2.57 Å) Pr–O bond lengths. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent PrO6 octahedra, and faces with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Pt–O bond lengths are 2.39 Å. O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and one Pt2+ atom to form a mixture of distorted edge and corner-sharing OSr2Pr2Pt trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Fe8Pt2Cl2O25 by Materials Project

Ba10Fe8Pt2O25Cl2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.66 Å) and six longer (3.05 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.88 Å. All Ba–Cl bond lengths are 3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent FeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.04 Å) and three longer (3.42 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.42 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with three equivalent FeO6 octahedra, faces with three equivalent PtO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.00 Å) Ba–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.84 Å) and three longer (1.89 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.85 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and a faceface with one PtO6 octahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form distorted OBa4FePt octahedra that share corners with eleven OBa4FePt octahedra, a cornercorner with one ClBa5 trigonal bipyramid, edges with two equivalent OBa4FePt octahedra, and faces with six OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Fe3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent OBa4FePt octahedra and corners with six equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3B7PtO20 by Materials Project

K3PtB7O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of K–O bond distances ranging from 2.70–2.98 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two BO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K, one Pt, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Pt and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one K and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one Pt atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CePtO6 by Materials Project

Ba2PtCeO6 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 CeO6 octahedra, and faces with four equivalent PtO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.22 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Pt2O9 by Materials Project

Ba5Pt2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.18 Å. There are three inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Pt–O bond lengths. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with six OBa5Pt octahedra, edges with two equivalent OBa4Pt2 octahedra, and faces with six OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with nine OBa5Pt octahedra, an edgeedge with one OBa4Pt2 octahedra, and faces with three OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 14–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.96–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.24 Å) and three longer (3.52 Å) Ba–Cl bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.89 Å) and three longer (2.13 Å) Ru–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Eu4Zn3PtO15 by Materials Project

Ba4Eu4PtZn3O15 crystallizes in the hexagonal P6_3mc 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 distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.33 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.74 Å. In the second Eu3+ site, Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent EuO6 octahedra. There are three shorter (2.34 Å) and three longer (2.52 Å) Eu–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.01 Å) and three longer (2.04 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent EuO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–68°. There are a spread of Zn–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Eu3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Eu3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to three Ba2+, two equivalent Eu3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Eu2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O2- site, O2- is bonded to two Ba2+, two equivalent Eu3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Eu2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 2–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Pt2O7 by Materials Project

Pt2Hg2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Pt–O bond lengths are 2.00 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent PtO6 octahedra. There are two shorter (2.24 Å) and six longer (2.55 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt5+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrPtO6 by Materials Project

Ba2PrPtO6 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 PrO6 octahedra, and faces with four equivalent PtO6 octahedra. All Ba–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.32 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sm4Zn3PtO15 by Materials Project

Ba4Sm4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent SmO6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent SmO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are three shorter (1.95 Å) and one longer (2.07 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two equivalent Sm3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Sm2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O2- site, O2- is bonded to three Ba2+, two equivalent Sm3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Sm2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Sm3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPtO3 by Materials Project

KPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All K–O bond lengths are 2.86 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.02 Å. O2- is bonded to four equivalent K1+ and two equivalent Pt5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPtO3 by Materials Project

RbPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Rb–O bond lengths are 2.90 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Pt5+ atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPtO3 by Materials Project

PuPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Pu–O bond lengths are 2.87 Å. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu4+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuPtO3 by Materials Project

EuPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Eu–O bond lengths are 2.88 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Eu2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OEu4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd4Zn3PtO15 by Materials Project

Ba4Nd4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent NdO6 octahedra. There are three shorter (2.33 Å) and three longer (2.53 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.67 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NdO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are three shorter (1.95 Å) and one longer (2.09 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two equivalent Nd3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Nd2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the second O2- site, O2- is bonded to three Ba2+, two equivalent Nd3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPtO3 by Materials Project

LaPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All La–O bond lengths are 2.89 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. O2- is bonded to four equivalent La2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPtO3 by Materials Project

YbPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Yb–O bond lengths are 2.80 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Yb2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OYb4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2Y2Cu2PtO10 by Materials Project

BaSr2Y2PtCu2O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–3.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.88 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.25–2.48 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.25–2.52 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two YO7 pentagonal bipyramids. There are one shorter (2.02 Å) and five longer (2.06 Å) Pt–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 1–71°. In the second O2- site, O2- is bonded to one Ba2+, two Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 1–71°. In the third O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form distorted OBaSr2YCuPt octahedra that share corners with eleven OBaSr2YCuPt octahedra, edges with two equivalent OBa2SrYCuPt octahedra, and faces with four OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Y3+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, two Y3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗