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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on Sb2HF13 by Materials Project

Sb2F11HF2 is Tungsten Carbide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen fluoride hydrogen fluoride molecule and one Sb2F11 cluster. In the Sb2F11 cluster, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Templated Growth and Passivation of Vertically Oriented Antimony Selenide Thin Films for High-Efficiency Solar Cells in Substrate Configuration

Antimony selenide (Sb 2 Se 3 ) is a promising low-cost photovoltaic material with a 1D crystal structure. The grain orientation and defect passivation play a critical role in determining the performance of polycrystalline Sb 2 Se 3 thin-film solar cells. In this work, a seed layer is introduced on a molybdenum (Mo) substrate to template the growth of a vertically oriented, columnar Sb 2 Se 3 absorber layer by closed space sublimation. By controlling the grain orientation and compactness of the Sb 2 Se 3 seeds, obtain high-quality Sb 2 Se 3 absorber layers with passive Sb 2 Se 3 /Mo interfaces is obtained, which in turn improve the transport of photoexcited charge carriers through the absorber layer and its interfaces. Post-deposition annealing of absorber layers in ambient air is further utilized to passivate the defects in Sb 2 Se 3 and enhance the quality of the front heterojunction. As a result of systematic processing optimization, Sb 2 Se 3 planar heterojunction solar cells are fabricated in substrate configuration with a champion power conversion efficiency of 8.5%.

14 SOLAR ENERGY↗
DOE OSTI2022

Ferroelectric 2D antimony oxides with wide bandgaps

The first two-dimensional (2D) polymorphs of antimony dioxide, namely, γ-Sb 2 O 4 and δ-Sb 2 O 4 , are predicted using the evolutionary algorithm combined with first-principles density functional theory (DFT) calculations. Out-of-plane ferroelectricity is found in γ-Sb 2 O 4 , while in-plane ferroelectricity is found in δ-Sb 2 O 4 . The predicted dipole moments of γ-Sb 2 O 4 and δ-Sb 2 O 4 phases are 36.63 and 14.96 eÅ, respectively, implying that they can be good candidates for making ferroelectric devices. Further, the calculations show that doping with other group V elements or applying strain can lower the switching energy barriers and thus facilitate switching. Results from GW calculations show indirect band gaps of 5.51 and 3.39 eV for γ-Sb 2 O 4 and δ-Sb 2 O 4 in their monolayers, respectively. Raman spectra are calculated to facilitate the experimental investigation of the predicted structures. The existence of both in-plane and out-of-plane 2D ferroelectricity and the large band gaps make this material system particularly interesting for potential applications.

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

Materials Data on LiMgSbPd by Materials Project

LiMgPdSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg, six equivalent Pd, and four equivalent Sb atoms. All Li–Mg bond lengths are 2.84 Å. All Li–Pd bond lengths are 3.28 Å. All Li–Sb bond lengths are 2.84 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li, four equivalent Pd, and six equivalent Sb atoms. All Mg–Pd bond lengths are 2.84 Å. All Mg–Sb bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li, four equivalent Mg, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.84 Å. Sb is bonded in a 8-coordinate geometry to four equivalent Li, six equivalent Mg, and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SbPd by Materials Project

Li2PdSb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sb atoms to form distorted LiSb6Pd4 tetrahedra that share corners with six equivalent LiSb6Pd4 tetrahedra, edges with twelve equivalent LiSb4Pd6 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sb bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sb atoms to form distorted LiSb4Pd6 tetrahedra that share corners with six equivalent LiSb4Pd6 tetrahedra, edges with twelve equivalent LiSb6Pd4 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sb bond lengths are 2.77 Å. Pd is bonded in a 4-coordinate geometry to ten Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.77 Å. Sb is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CoSb by Materials Project

Mn2CoSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Sb bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Sb atoms. All Mn–Co bond lengths are 2.59 Å. All Mn–Sb bond lengths are 3.00 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Co–Sb bond lengths are 2.59 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sb by Materials Project

Hf3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Hf–Sb bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.88–3.10 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Sb by Materials Project

Tm3Sb crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.09–3.21 Å. In the second Tm site, Tm is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.11–3.15 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Tm–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(SbI3)2 by Materials Project

Hg5(SbI3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.78–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Sb2- and two I1- atoms. The Hg–Sb bond length is 2.73 Å. There are one shorter (2.73 Å) and one longer (3.41 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.74 Å. There are a spread of Hg–I bond distances ranging from 2.84–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.98–3.14 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Sb2- and four I1- atoms. The Hg–Sb bond length is 2.78 Å. There are a spread of Hg–I bond distances ranging from 2.83–3.87 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb2- site, Sb2- is bonded in a tetrahedral geometry to three Hg2+ and one Sb2- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb2O by Materials Project

Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+ atoms to form corner-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbClF10 by Materials Project

SbF6ClF4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four ClF4 clusters and four SbF6 clusters. In each ClF4 cluster, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.59–1.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SbPt by Materials Project

Li2PtSb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pt and six equivalent Sb atoms to form distorted LiSb6Pt4 tetrahedra that share corners with six equivalent LiSb6Pt4 tetrahedra, edges with twelve equivalent LiSb4Pt6 tetrahedra, and faces with sixteen LiSb6Pt4 tetrahedra. All Li–Pt bond lengths are 2.76 Å. All Li–Sb bond lengths are 3.18 Å. In the second Li site, Li is bonded to six equivalent Pt and four equivalent Sb atoms to form distorted LiSb4Pt6 tetrahedra that share corners with six equivalent LiSb4Pt6 tetrahedra, edges with twelve equivalent LiSb6Pt4 tetrahedra, and faces with sixteen LiSb6Pt4 tetrahedra. All Li–Pt bond lengths are 3.18 Å. All Li–Sb bond lengths are 2.76 Å. Pt is bonded in a 8-coordinate geometry to ten Li and four equivalent Sb atoms. All Pt–Sb bond lengths are 2.76 Å. Sb is bonded in a 8-coordinate geometry to ten Li and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXe2OF15 by Materials Project

XeF5XeOF4SbF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SbF6 clusters, two XeF5 clusters, and two XeOF4 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.98 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. All Xe–F bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCoSb3 by Materials Project

SmCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.34 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.43 Å. Co1+ is bonded to six Sb1- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Sm2+ and two equivalent Co1+ atoms. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four Sm2+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å. In the third Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four Sm2+, two equivalent Co1+, and one Sb1- atom. The Sb–Sb bond length is 3.12 Å. In the fourth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+, four equivalent Co1+, and one Sb1- atom. In the fifth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Sb6Rh7 by Materials Project

Yb4Rh7Sb6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent Sb atoms to form YbSb6Rh6 cuboctahedra that share corners with twelve equivalent YbSb6Rh6 cuboctahedra, faces with six equivalent YbSb6Rh6 cuboctahedra, and faces with two equivalent RhSb6 octahedra. All Yb–Rh bond lengths are 3.10 Å. All Yb–Sb bond lengths are 3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Yb and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.71 Å. In the second Rh site, Rh is bonded to six equivalent Sb atoms to form RhSb6 octahedra that share faces with eight equivalent YbSb6Rh6 cuboctahedra. All Rh–Sb bond lengths are 2.78 Å. Sb is bonded in a 9-coordinate geometry to four equivalent Yb and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSeO5 by Materials Project

SbSeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Se–O bond distances ranging from 1.69–1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.54 Å. The Sb–F bond length is 2.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.10 Å. The Sb–F bond length is 2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sb2O7 by Materials Project

Dy2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.63 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.39 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.57 Å. In the fourth Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.62 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.56 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.38 Å) Dy–O bond lengths. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.57 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.52 Å) Sb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form ODy3Sb tetrahedra that share corners with six ODy2Sb2 tetrahedra and edges with four ODy3Sb tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with eight ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy3Sb tetrahedra and edges with three ODy2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra.

36 MATERIALS SCIENCE↗