Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “PtO6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaPtO3 by Materials Project

BaPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent PtO6 octahedra. All Ba–O bond lengths are 2.93 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu3(PtO3)4 by Materials Project

CaCu3(PtO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent PtO6 octahedra. All Ca–O bond lengths are 2.66 Å. Pt+4.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Pt–O bond lengths are 2.05 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Pt+4.75+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2IrPtO6 by Materials Project

Ca2IrPtO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent PtO6 octahedra and edges with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent IrO6 octahedra and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.05 Å) and four longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pt4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted OCa3Ir2 square pyramids that share corners with two equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, edges with five equivalent OCa3Ir2 square pyramids, and edges with three equivalent OCa2IrPt tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Pt4+ atom to form distorted OCa2IrPt tetrahedra that share corners with four equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, and edges with three equivalent OCa3Ir2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPtO3 by Materials Project

PtInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.01 Å. In1+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All In–O bond lengths are 2.85 Å. O2- is bonded in a linear geometry to two equivalent Pt5+ and four equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPtO3 by Materials Project

SrPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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, and faces with eight equivalent PtO6 octahedra. All Sr–O bond lengths are 2.87 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNd3PtO7 by Materials Project

Nd3NaPtO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with three equivalent PtO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent NdO7 pentagonal bipyramids and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 2.02–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Nd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the fifth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the sixth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPtO3 by Materials Project

PtBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. Bi1+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Bi–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to two equivalent Pt5+ and four equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PtO6 by Materials Project

Na2PtO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent ONa2PtO tetrahedra, edges with three equivalent NaO6 octahedra, and edges with three equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with four equivalent ONa2PtO tetrahedra and edges with six equivalent NaO6 octahedra. There is two shorter (1.88 Å) and four longer (2.09 Å) Pt–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Pt atom. In the second O site, O is bonded to two equivalent Na, one Pt, and one O atom to form distorted ONa2PtO tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NaO6 octahedra, corners with five equivalent ONa2PtO tetrahedra, and edges with two equivalent ONa2PtO tetrahedra. The corner-sharing octahedra tilt angles range from 45–69°. The O–O bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NiPtO6 by Materials Project

Sr3NiPtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Pt–O bond lengths are 2.05 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Pt4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiPt octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pt2O7 by Materials Project

Ba3Pt2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.63–3.11 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 2.70–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. In the fourth 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 2.70–2.92 Å. In the fifth 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 2.69–3.07 Å. In the sixth 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 2.60–3.01 Å. There are four inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.17 Å. In the second Pt4+ site, Pt4+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Pt–O bond distances ranging from 1.95–2.02 Å. In the third Pt4+ site, Pt4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.02–2.06 Å. In the fourth Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.00–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Pt4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and one Pt4+ atom to form distorted OBa4Pt trigonal bipyramids that share corners with three OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share a cornercorner with one OBa4Pt trigonal bipyramid and a faceface with one OBa4Pt2 octahedra. In the tenth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, a faceface with one OBa4Pt2 octahedra, and a faceface with one OBa4Pt trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ho2Cu2PtO10 by Materials Project

Ba3Ho2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.72 Å) and four longer (2.76 Å) Ba–O bond lengths. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share edges with two equivalent HoO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.25–2.51 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent HoO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.05 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Ho3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa3HoCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Ho3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three equivalent Ba2+, one Ho3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa3HoCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti2PtO10 by Materials Project

Ba4Ti2PtO10 crystallizes in the orthorhombic Cmce 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 2.72–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted edge and corner-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MgPtO6 by Materials Project

Sr3MgPtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Mg–O bond lengths are 2.19 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent MgO6 pentagonal pyramids. All Pt–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Sr2+, one Mg2+, and one Pt4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4MgPt octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtS6(O3F)6 by Materials Project

Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid. There is two shorter (1.43 Å) and one longer (1.52 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H6PtO6 by Materials Project

Na2Pt(OH)6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Na2Pt(OH)6 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent PtO6 octahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Na–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share edges with six equivalent NaO6 octahedra. All Pt–O bond lengths are 2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pt4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3ZnPtO6 by Materials Project

Sr3PtZnO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent ZnO6 pentagonal pyramids. All Pt–O bond lengths are 2.05 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Zn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+, one Pt4+, and one Zn2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4ZnPt octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cu2PtO10 by Materials Project

Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ba–O bond lengths. 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 2.27–2.53 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Er2Cu2PtO10 by Materials Project

Ba3Er2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.75 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.06 Å. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share edges with two equivalent ErO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.25–2.50 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent ErO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.05 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Er3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OBa3ErCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Er3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Er3+, one Pt6+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗