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DOE OSTI2020

Materials Data on Sr3CuPtO6 by Materials Project

Sr3CuPtO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.86 Å. Pt5+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Pt5+, and one Cu1+ atom. In the second O2- site, O2- is bonded to four Sr2+ and one Pt5+ atom to form a mixture of distorted corner and edge-sharing OSr4Pt square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Pt5+, and one Cu1+ 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 Ti3Pt5 by Materials Project

Pt5Ti3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded in a distorted q6 geometry to ten Pt2- atoms. There are a spread of Ti–Pt bond distances ranging from 2.67–2.86 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to eight Pt2- atoms to form a mixture of distorted edge and corner-sharing TiPt8 hexagonal bipyramids. There are a spread of Ti–Pt bond distances ranging from 2.64–2.75 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Ti+3.33+ atoms. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Ti+3.33+ atoms. In the third Pt2- site, Pt2- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing PtTi6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dark Energy Survey Year 6 results: Galaxy-galaxy lensing

Here, we present galaxy-galaxy lensing measurements from the full six years of data from the Dark Energy Survey (DES Y6), covering 4031 deg 2 and used in the DES Y6 3×2 pt cosmological analysis. We use the Maglim++ lens sample, containing ∼9 million galaxies divided into six redshift bins, and the Metadetection source catalog, including ∼140 million galaxies divided into four redshift bins. The mean tangential shear signal achieves a total signal-to-noise ratio (S/N) of 173, corresponding to a 17% improvement over DES Y3. After applying the scale cuts used in the cosmological analysis, with 𝑅 min =6 Mpc/ℎ (4 Mpc/ℎ) for the linear (nonlinear) galaxy-bias model, the S/N is reduced to 75 (90). A comprehensive suite of validation tests demonstrates that the measurement is robust against observational and astrophysical systematics at the statistical precision required for the DES Y6 analysis. Although not used in the main cosmological analysis, we extract high signal-to-noise geometric shear-ratio measurements from the galaxy-galaxy lensing signal on small angular scales. These measurements provide an internal consistency check on the photometric redshift distributions and shear calibration used in the 3 ×2 pt analysis.

cosmological parameters↗
DOE OSTI2020

Materials Data on Ba3YRuPtO9 by Materials Project

Ba3YRuPtO9 is (Cubic) Perovskite-derived structured and 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 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 YO6 octahedra, and faces with four equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 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 2.89–3.23 Å. In the third 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 YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.12 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.21 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Y–O bond lengths are 2.23 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanocrystalline strain glass TiNiPt and its superelastic behavior

TiNi-based shape-memory alloys are known to exhibit a strain glass state under certain conditions, generally in the presence of high-density defects such as excess solute atoms or alloying elements, dislocations, and nanoprecipitates. In this paper, we report a strain glass transition in a nanocrystalline Ti 50 Ni 35 Pt 15 alloy. The nanocrystalline strain glass state is achieved by a combined effect of high-density grain boundaries and high concentration doping of Pt atoms in the B2 matrix. The nanocrystalline Ti 50 Ni 35 Pt 15 strain glass alloy showed a large near-complete progressive superelasticity with a recovery strain of about 6% and a low apparent Young's modulus of about 30 GPa in a wide temperature range of over 200 °C. In situ synchrotron x-ray diffraction measurement showed that the strain glass B2 [B2(SG)] phase experienced B2(SG)→R→B19 transformation upon loading and B19→B2(SG) upon unloading. The findings of this study provide insight for the development of nanocrystalline strain glass shape-memory alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Dark Energy Survey Year 6 Results: Galaxy-galaxy lensing

We present galaxy--galaxy lensing (GGL) measurements from the full six years of data from the Dark Energy Survey (DES Y6), covering $4031\,\mathrm{deg}^2$ and used in the DES Y6 $3\times2$pt cosmological analysis. We use the MagLim++ lens sample, containing $\sim 9$ million galaxies divided into six redshift bins, and the Metadetection source catalog, including $\sim 140$ million galaxies divided into four redshift bins. The mean tangential shear signal achieves a total signal-to-noise ratio (S/N) of $173$, corresponding to a $17\%$ improvement over DES Y3. After applying the scale cuts used in the cosmological analysis, with $R_{\min}=6\,\mathrm{Mpc}/h$ ($4\,\mathrm{Mpc}/h$) for the linear (nonlinear) galaxy-bias model, the S/N is reduced to $75$ (90). A comprehensive suite of validation tests demonstrates that the measurement is robust against observational and astrophysical systematics at the statistical precision required for the DES Y6 analysis. Although not used in the main cosmological analysis, we extract high--signal-to-noise geometric shear-ratio measurements from the galaxy--galaxy lensing signal on small angular scales. These measurements provide an internal consistency check on the photometric redshift distributions and shear calibration used in the $3\times2$pt analysis.

Giannini, G. [Barcelona, IEEC; Chicago U., KICP; B↗
DOE OSTI2020

Materials Data on Na3B5Pt9 by Materials Project

Na3Pt9B5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two equivalent Na1+ and twelve Pt2- atoms. Both Na–Na bond lengths are 2.89 Å. There are a spread of Na–Pt bond distances ranging from 2.98–3.44 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two Na1+ and twelve Pt2- atoms. The Na–Na bond length is 2.98 Å. There are a spread of Na–Pt bond distances ranging from 3.11–3.31 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and four B3+ atoms. There are two shorter (2.23 Å) and two longer (2.33 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are one shorter (2.13 Å) and two longer (2.16 Å) Pt–B bond lengths. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.10–2.19 Å. In the fourth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.14–2.28 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted corner and edge-sharing BPt6 pentagonal pyramids. In the third B3+ site, B3+ is bonded in a 4-coordinate geometry to four Pt2- atoms.

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 Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm2PtO5 by Materials Project

BaSm2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.99 Å) and eight longer (3.03 Å) Ba–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.58 Å. Pt2+ 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 to two equivalent Ba2+ and four equivalent Sm3+ atoms to form distorted corner-sharing OBa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Sm3+, and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Promoting propane dehydrogenation over PtFe bimetallic catalysts by optimizing the state of Fe species

Optimizing the structure of Pt-based bimetallic catalysts is of utmost importance toward improving the propane dehydrogenation performance. It is challenging to precisely synthesize uniform PtFe alloy nanoparticles without excess unalloyed Fe species on the support as these Fe species lead to low propylene selectivity, coke deposition, and poor stability. Herein, we report an effective strategy to optimize the structure of PtFe bimetallic catalysts with minimal coke and high turnover frequency (8.2 s -1 ). For the optimized catalyst, 1Pt3Fe@S-1, most Fe species is in the framework of the zeolite S-1, which significantly suppresses the formation of coke. In addition, the extra-framework Fe and Pt species encapsulated in the channel of zeolite form uniform PtFe alloy nanoparticles, which significantly improves the C 3 H 6 selectivity, catalytic stability, and recycling performance. In conclusion, these findings provide insights into the structure-performance relationship of PtFe bimetallic catalysts and shall be beneficial to future design and optimization of similar catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on NaSr11(PtO6)3 by Materials Project

NaSr11(PtO6)3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.45 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. There are three inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.09 Å) Pt–O bond lengths. In the second Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pt–O bond lengths. In the third Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. All Pt–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form distorted OSr5Pt octahedra that share corners with fifteen OSr5Pt octahedra, edges with four OSr5Pt octahedra, and faces with five ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPt2Au3 by Materials Project

UPt2Au3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U4+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) U–Pt bond lengths. Pt2- is bonded to three equivalent U4+, two equivalent Pt2-, and seven Au atoms to form a mixture of corner, edge, and face-sharing PtU3Pt2Au7 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Pt–Pt bond lengths. There are a spread of Pt–Au bond distances ranging from 2.72–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to six equivalent Pt2- and six equivalent Au atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to four equivalent Pt2- and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dark energy survey: Modeling strategy for multiprobe cluster cosmology and validation for the full six-year dataset

Here, we introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3×2 pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (i) identification of modeling and parametrization choices and impact studies using simulated analyses with each possible model misspecification and (ii) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3×2 pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy–galaxy lensing and cosmic shear two-point statistics) and the CL+3×2 pt+BAO+SN (combination of CL+3×2 pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Photoinduced Magnetic Exchange-Jump Promotes Ground State Biradical Electron Spin Polarization

Photoinduced electron spin polarization (ESP) is reported in the electronic ground states of three Pt(II) complexes that are comprised of two S = ½ nitronyl nitroxide (NN) radicals attached through different length para-phenylethynyl bridges to the 3,6 positions of a catecholate (CAT, donor) and 4,4’-di-tert-butyl-2,2’-bipyridine (bpy, acceptor). Complexes 1-3 have from 17 to 41 bonds separating NN radicals, and display cw-EPR spectra consistent with |J NN-NN | >> |a N |, |J NN-NN | ≥ |a N |, and |J NN-NN | < |a N |, respectively, where J NN-NN is the magnetic exchange coupling between NN radicals in the electronic ground state, and a N is the isotropic 14 N hyperfine coupling constant. Light-induced transient EPR spectra characterized as enhanced ground-state absorption were observed for all three complexes using 532 nm pulsed laser excitation into the ligand-to-ligand charge transfer (LL’CT) band of the (CAT)Pt(bpy) chromophore. The magnitude of the observed ESP increases in the order 1 < 2 < 3 and is inversely correlated with the magnitude of ground-state J NN-NN . In addition to the experimental observation net absorptive polarization in 1-3, light excitation also produces multiplet polarization in 2. Since the weak dipolar coupling leads to strong spectral overlap of the absorptive and emissive components, the multiplet polarization is not observed in 1 and 3 and is very weak in 2. Here, the ability to spin polarize multiple radical spins with a single photon is anticipated to advance new photoinduced multi qubit/qudit ESP protocols for quantum information science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ba17Ho16Zn8Pt4O57 by Materials Project

Ba17Ho16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.40 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.49 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ho–O bond distances ranging from 2.23–2.53 Å. In the fourth Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one HoO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two HoO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four HoO7 pentagonal bipyramids and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Ho atoms to form OBa2Ho4 octahedra that share corners with ten OBa2Ho4 octahedra and faces with eight equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3HoZnPt octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O site, O is bonded to four Ba, one Ho, and one Pt atom to form distorted OBa4HoPt octahedra that share corners with eight OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Ho, and one Pt atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ba, three Ho, and one Zn atom. In the sixth O site, O is bonded to four equivalent Ba, one Ho, and one Pt atom to form OBa4HoPt octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five equivalent OBa4HoPt octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventh O site, O is bonded to three Ba, one Ho, one Pt, and one Zn atom to form distorted OBa3HoZnPt octahedra that share corners with eight OBa4HoZn octahedra and faces with five OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Ho, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Ho, and one Zn atom to form distorted OBa4HoZn octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two Ba, three Ho, and one Zn atom to form distorted OBa2Ho3Zn octahedra that share corners with ten OBa2Ho4 octahedra, edges with two equivalent OBa2Ho3Zn octahedra, and faces with four OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.

36 MATERIALS SCIENCE↗