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DOE OSTI2020

Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project

Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgPtO6 by Materials Project

MgGd2PtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.08 Å) and two longer (2.10 Å) Mg–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Gd3+, and one Pt4+ atom to form distorted corner-sharing OGd2MgPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2La2PtO6 by Materials Project

Na2La2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three La3+, and one Pt4+ atom. In the second O2- site, O2- is bonded to two Na1+, three La3+, and one Pt4+ atom to form distorted ONa2La3Pt octahedra that share corners with seven ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with three ONa2La3Pt octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the third O2- site, O2- is bonded to three Na1+, two La3+, and one Pt4+ atom to form distorted ONa3La2Pt octahedra that share corners with ten ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with two ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to two Na1+, three La3+, and one Pt4+ atom to form distorted ONa2La3Pt octahedra that share corners with ten ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with two ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fifth O2- site, O2- is bonded to three Na1+, two La3+, and one Pt4+ atom to form distorted ONa3La2Pt octahedra that share corners with seven ONa2La3Pt octahedra, edges with four ONa2La3Pt octahedra, and faces with three ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three La3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CoPtO6 by Materials Project

Tb2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.79 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OTb2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Co2+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2NiPtO6 by Materials Project

Gd2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OGd2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2NiPtO6 by Materials Project

Eu2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.81 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.03 Å) and four longer (2.05 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OEu2NiPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PtO6 by Materials Project

Li2PtO6 is trigonal omega-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Li2PtO6 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent PtO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share edges with six equivalent LiO6 octahedra. There is one shorter (1.92 Å) and five longer (1.93 Å) Pt–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PtO6 by Materials Project

Na2PtO6 is trigonal omega-derived structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Na2PtO6 sheet oriented in the (0, 0, 1) direction. Na is bonded to six equivalent O atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent PtO6 octahedra. All Na–O bond lengths are 2.45 Å. Pt is bonded to six equivalent O atoms to form PtO6 octahedra that share edges with six equivalent NaO6 octahedra. All Pt–O bond lengths are 1.91 Å. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgPtO6 by Materials Project

MgNd2PtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Pt4+ atom to form distorted corner-sharing ONd2MgPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2NiPtO6 by Materials Project

Sm2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.77 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OSm2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Dy3(Pt2O9)2 by Materials Project

Ba8Dy3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.22 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4DyPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nd2PtO6 by Materials Project

Na2Nd2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are three inequivalent Nd3+ sites. In the first 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 2.41–2.65 Å. 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 2.35–2.86 Å. In the third 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 2.48–2.61 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two Nd3+, and one Pt4+ atom to form distorted ONa3Nd2Pt octahedra that share corners with six ONa3Nd2Pt octahedra, edges with two ONa2Nd3Pt octahedra, and faces with two ONa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the second O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 13–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form distorted ONa2Nd3Pt octahedra that share corners with five ONa3Nd2Pt octahedra, edges with three ONa3Nd2Pt octahedra, and faces with two ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Nd3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ho3(Pt2O9)2 by Materials Project

Ba8Ho3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4HoPt octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Lu3(Pt2O9)2 by Materials Project

Ba8Lu3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.83 Å) and six longer (2.98 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom to form a mixture of distorted corner and face-sharing OBa4LuPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2MgPtO6 by Materials Project

MgEu2PtO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.80 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Pt–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Eu3+, and one Pt4+ atom to form distorted corner-sharing OEu2MgPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2ZnPtO6 by Materials Project

Pr2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.81 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.08 Å) and four longer (2.14 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OPr2ZnPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2NiPtO6 by Materials Project

Nd2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.77 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing ONd2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CoPtO6 by Materials Project

Dy2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.78 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing ODy2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Co2+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗