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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Impact of charge-density-wave pattern on the superconducting gap in Vanadium-based kagome superconductors

Kagome metals AV 3 Sb 5 (A = K, Rb, Cs) provide a compelling platform to explore the interplay between superconductivity (SC) and charge-density-wave (CDW) orders. While distinct CDW orders have been identified in K/RbV 3 Sb 5 versus CsV 3 Sb 5 , their influence on the SC order parameter remains unresolved. Here, we investigate low-energy quasiparticle excitations in AV 3 Sb 5 , uncovering a striking difference in SC gap anisotropy: K/RbV 3 Sb 5 exhibit fully gapped, nearly isotropic s-wave states, in contrast to the strongly anisotropic SC gap in CsV 3 Sb 5 . Impurity scattering introduced via electron irradiation in K/RbV 3 Sb 5 has a minimal impact on low-energy excitations, and it induces an increase in the SC transition temperature T c , consistent with more isotropic s-wave SC competing with CDW order. Our theoretical analysis attributes the observed SC gap anisotropy differences to distinct CDW modulation patterns: the star-of-David structure unique to CsV 3 Sb 5 preserves van Hove singularities near the Fermi level, promoting anisotropic s-wave SC with enhanced T c via bond-order fluctuations. These findings establish a systematic framework for understanding the interplay between SC and CDW orders in AV 3 Sb 5 , driven by electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures

Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA) 3 Bi 2 Cl 12 ·H 2 O, (TMEDA) 3 Bi 2 Br 12 ·H 2 O, (TMEDA) 3 Sb 2 Br 12 ·H 2 O, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O [TMEDA = N,N,N'·trimethylethylenediamine]. (TMEDA) 3 M 2 X 12 ·H 2 O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P2 1 /n, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O crystallizes in the orthorhombic space group Pnma. (TMEDA) 3 M 2 X 12 possesses a zero-dimensional structure with the metal halide ions of [MBr 6 ] 3- isolated by the organic TMEDA 2+ cations. Interestingly, the (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O structure consists of a combination of corner-connected octahedra [Sb 4 Cl 18 ] 6- and edge-shared [Sb 2 Cl 10 ] 4- , which is quite rare. The light emission of all these compounds was measured, and (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ~150 nm originating from self-trapped excitons. In conclusion, this work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Selective incorporation of antimony into gallium nitride

Dilute concentrations of antimony (Sb) incorporation into GaN induce strong bandgap bowing and tunable room-temperature photoluminescence from the UV to the green spectral regions. However, the atomistic details of the incorporation of Sb into the GaN host remain unclear. In this work, we use first-principles calculations to understand the thermodynamics of Sb substitution into GaN and its effect on the optical and Raman spectra. Although it is empirically considered that Sb is preferentially incorporated as an anion (Sb3−) into the N sublattice, we demonstrate that Sb can also be incorporated as a cation (Sb3+, Sb5+) into the metal sublattice. Our thermodynamic analysis demonstrates that SbN0, SbGa2+, and SbGa0 can co-exist under Ga-rich conditions in n-type samples. We further confirm the dual incorporation of Sb by calculating the vibrational frequencies of different anionic and cationic substitutions to explain the origins of experimentally observed additional Raman peaks of Sb-doped GaN. Moreover, the calculated band structures of different Sb substitutions into GaN explain the experimental photoluminescence and optical absorption spectra. Overall, our analysis suggests that the coexistence of Sb3−, Sb3+, and Sb5+ substitutions into GaN explains the totality of experimental measurements. Our results demonstrate that the selective incorporation of Sb into GaN (and potentially other group-V elements such as As, P, or Bi) by tuning the growth conditions can drastically modify the electronic properties, for applications in visible light emitters and photocatalysis.

Physics↗
DOE OSTI2025

Resistivity distribution and donor properties of antimony-doped n -type Czochralski silicon ingots

We investigate antimony (Sb)-doped Czochralski-grown silicon as an alternative n-type substrate for photovoltaic applications, and characterize their axial resistivity distribution, donor properties, and mechanical strength. We find that Sb-doped ingots can achieve a more uniform resistivity distribution along the axial direction compared to P-doped counterparts. Dopant concentration profiles in P-doped ingots can be accurately modelled using the standard Scheil's equation, accounting only for dopant segregation during solidification. In contrast, modelling Sb-doped ingots requires consideration of both dopant segregation and evaporation effects to fit the dopant distribution accurately. Using electron paramagnetic resonance spectroscopy at 9 K, we observe two hyperfine lines in P-doped samples, and six hyperfine lines for Sb 121 and eight for Sb 123 isotopes, with the number of hyperfine lines governed by the nuclear spins. We further identify two-atom Sb clustering in the Sb-doped wafers, confirmed through simulations of the additional weak electron paramagnetic resonance peaks. Finally, we find that 140 μm as-cut planar Sb-doped wafers exhibit slightly higher mechanical strength compared to P-doped wafers.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Nd(FeSb3)4 by Materials Project

NdFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb+1.25- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Nd–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Sb10 by Materials Project

Yb11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb+2.73+ sites. In the first Yb+2.73+ site, Yb+2.73+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.45 Å. In the second Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 3.16–3.55 Å. In the third Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 2.97–3.73 Å. In the fourth Yb+2.73+ site, Yb+2.73+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.51–3.61 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.73+ and two Sb3- atoms. There are one shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms. In the third Sb3- site, Sb3- is bonded in a 11-coordinate geometry to seven Yb+2.73+ and four Sb3- atoms. Both Sb–Sb bond lengths are 3.03 Å. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Yb+2.73+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InSb2 by Materials Project

Na3InSb2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, edges with two InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.19 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.24–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.35–3.75 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with six InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.17 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.23–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.17–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with two NaSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.91–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with two equivalent InSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.90–2.96 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2I2F11 by Materials Project

Sb2I2F11 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Sb2I2F11 ribbons oriented in the (-1, 0, 1) direction. Sb+0.50+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. I5+ is bonded in a distorted linear geometry to one I5+ and one F1- atom. The I–I bond length is 2.62 Å. The I–F bond length is 2.78 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Sb+0.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+0.50+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF9 by Materials Project

XeSbF9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSbF9 clusters. Xe is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.42 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. There are nine 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 distorted bent 150 degrees geometry to one Xe and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGaSb4 by Materials Project

KGaSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are two shorter (3.70 Å) and five longer (3.73 Å) K–Sb bond lengths. Ga3+ is bonded to four Sb1- atoms to form corner-sharing GaSb4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.72 Å) Ga–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ga3+, and one Sb1- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeSb4Te7 by Materials Project

Ge1Sb4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge(SbTe2)2 sheet oriented in the (0, 0, 1) direction and one Sb2Te3 sheet oriented in the (0, 0, 1) direction. In the Ge(SbTe2)2 sheet, Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ge–Te bond lengths are 3.02 Å. Sb+2.50+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb+2.50+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms. In the Sb2Te3 sheet, Sb+2.50+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb+2.50+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXe2F9 by Materials Project

Xe2F3SbF6 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four SbF6 clusters and four Xe2F3 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. 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 single-bond geometry to one Sb atom. In each Xe2F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.21 Å) Xe–F bond lengths. 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 bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbKrF7 by Materials Project

KrSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrSbF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (2.10 Å) Kr–F bond length. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are seven 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 Kr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Kr and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbKr3F11 by Materials Project

Kr2F3KrF2SbF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Kr2F3 clusters, two KrF2 clusters, and two SbF6 clusters. In each Kr2F3 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.08 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Kr atoms. In the third F site, F is bonded in a single-bond geometry to one Kr atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Kr–F bond length. F is bonded in a single-bond geometry to one Kr 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 1.91–1.93 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 single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(FeSb3)4 by Materials Project

LaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Sb+1.25- atoms to form LaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All La–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent LaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3GaSb3 by Materials Project

Sr3GaSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.26–3.64 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.64 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.67 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with eight SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.60 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.64 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–Sb bond distances ranging from 2.71–2.82 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ga–Sb bond distances ranging from 2.69–2.84 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms. In the second Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SbSr6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2ClO3 by Materials Project

CuSb2O3Cl crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Cl sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are a spread of Cu–Cl bond distances ranging from 2.32–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.16 Å. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–Cl bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.14 Å. There are a spread of Cu–Cl bond distances ranging from 2.34–2.37 Å. There are eight inequivalent Sb3+ sites. In the first 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 2.00–2.04 Å. In the second 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 2.00–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) Sb–O bond lengths. In the fourth 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 2.00–2.04 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth 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 2.01–2.03 Å. In the seventh 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 2.00–2.04 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.03 Å) Sb–O bond lengths. There are twelve 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 distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2(XeF5)4 by Materials Project

CuSb(Xe2F7)2SbF6 crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two SbF6 clusters and two CuSb(Xe2F7)2 ribbons oriented in the (0, 0, 1) direction. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are two 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 each CuSb(Xe2F7)2 ribbon, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.30 Å) Cu–F bond lengths. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu 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 Sb atom. In the fourth F site, F is bonded in a linear geometry to one Cu and one Sb atom.

36 MATERIALS SCIENCE↗