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DOE OSTI2020

Materials Data on PrFeSb3 by Materials Project

PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.36 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.69 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Cd2Sb5O by Materials Project

Eu5Cd2Sb5O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Eu+2.60+ sites. In the first Eu+2.60+ site, Eu+2.60+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Eu–Sb bond distances ranging from 3.25–3.58 Å. The Eu–O bond length is 2.30 Å. In the second Eu+2.60+ site, Eu+2.60+ is bonded in a distorted bent 120 degrees geometry to six Sb3- and two equivalent O2- atoms. There are two shorter (3.50 Å) and four longer (3.68 Å) Eu–Sb bond lengths. Both Eu–O bond lengths are 2.61 Å. In the third Eu+2.60+ site, Eu+2.60+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are two shorter (3.39 Å) and four longer (3.44 Å) Eu–Sb bond lengths. In the fourth Eu+2.60+ site, Eu+2.60+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share edges with two equivalent EuSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are four shorter (3.25 Å) and two longer (3.32 Å) Eu–Sb bond lengths. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent EuSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Eu+2.60+, one Cd2+, and one Sb3- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Eu+2.60+ and two equivalent Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Eu+2.60+ and two equivalent Cd2+ atoms. O2- is bonded to four Eu+2.60+ atoms to form corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Sn3Sb by Materials Project

Nb12Sn3Sb crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.99 Å. Both Nb–Sb bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.59 Å. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.98 Å. Both Nb–Sb bond lengths are 2.97 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Sb atom. There are one shorter (2.61 Å) and one longer (2.71 Å) Nb–Nb bond lengths. There are one shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. The Nb–Sb bond length is 2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent SnNb12 cuboctahedra, and faces with four equivalent SbNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent SbNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent SbNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd6S by Materials Project

Pd6SbS crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent S atoms. There are one shorter (2.70 Å) and three longer (2.83 Å) Pd–Pd bond lengths. The Pd–Sb bond length is 2.82 Å. All Pd–S bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd, three equivalent Sb, and one S atom. There are three shorter (2.70 Å) and one longer (2.77 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.82 Å. The Pd–S bond length is 2.58 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Sb atoms. All Pd–Sb bond lengths are 3.14 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. S is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to eight Mg and two equivalent Sb atoms. There are a spread of Rb–Mg bond distances ranging from 3.83–4.14 Å. Both Rb–Sb bond lengths are 3.79 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Rb, four Mg, and one Sb atom. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Sb bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6CuSb7(TeCl3)8 by Materials Project

CuGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.29 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.23 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.05–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. There are a spread of Sb–Cl bond distances ranging from 3.25–3.38 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.95 Å. The Sb–Cl bond length is 3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.87–4.07 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.13 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.14 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charge order landscape and competition with superconductivity in kagome metals

In the kagome metals AV 3 Sb 5 (A = K, Rb, Cs), three-dimensional charge order is the primary instability that sets the stage for other collective orders to emerge, including unidirectional stripe order, orbital flux order, electronic nematicity and superconductivity. In this report we use high-resolution angle-resolved photoemission spectroscopy to determine the microscopic structure of three-dimensional charge order in AV 3 Sb 5 and its interplay with superconductivity. Our approach is based on identifying an unusual splitting of kagome bands induced by three-dimensional charge order, which provides a sensitive way to refine the spatial charge patterns in neighbouring kagome planes. Here we found a marked dependence of the three-dimensional charge order structure on composition and doping. The observed difference between CsV 3 Sb 5 and the other compounds potentially underpins the double-dome superconductivity in CsV 3 (Sb,Sn) 5 and the suppression of T c in KV 3 Sb 5 and RbV 3 Sb 5 . Our results provide fresh insights into the rich phase diagram of AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Investigation of properties of CdSeTe/Sb and Sb/CdSeTe stacks

The effect of Sb inclusion in CdSeTe thin films was examined. CdSeTe alloys were grown by co-evaporation, either on 5 nm thick electron-beam evaporated Sb layers (Sb/CdSeTe) or coated with Sb post-deposition (CdSeTe/Sb). Sb inclusion improved CdSeTe grain structure, a critical factor for device performance, with average grain size increasing from 0.6 to 1.5 μm. All samples crystallized on annealing to the cubic structure, with a change in film orientation from (111) to random or (220). The presence of Sb in CdSeTe/Sb or Sb/CdSeTe samples, however, had a limited effect on the carrier concentration compared to Sb-free samples. Time resolved photoluminescence showed Sb inclusion increased decay lifetimes, with τ1 = 0.8 ns for and τ2 = 6.9 ns for the Sb/CdSeTe sample.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on YbCrSb3 by Materials Project

YbCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.25–3.37 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–Sb bond distances ranging from 2.69–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb3- atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Yb3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.14 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Yb3+, two equivalent Cr6+, and one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrSb3 by Materials Project

LaCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.40 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.72–2.75 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one La3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.25 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Cr6+, and one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSb2 by Materials Project

HfSb2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.51 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.06 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and three Sb2- atoms. The Sb–Sb bond length is 2.94 Å. In the fourth Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S2O by Materials Project

Sb2S2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb2S2O sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.19 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.53 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.18 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.51 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5Sb2S9 by Materials Project

Sn5Sb2S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.98 Å. In the third Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.04 Å. Sb is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn+3.60+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the fourth S2- site, S2- is bonded in an octahedral geometry to four Sn+3.60+ and two equivalent Sb atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaSb)2 by Materials Project

BaGa2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.57–3.69 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.85 Å) Ga–Sb bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ga–Sb bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.74 Å) and two longer (2.77 Å) Ga–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form distorted edge-sharing SbBa3Ga3 octahedra. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Ba2+ and three equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Sb3Os)4 by Materials Project

NdOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Sb3Os)4 by Materials Project

PrOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSb10(S3O5)2 by Materials Project

CaSb10(S3O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.51 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. 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 2.01–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. The Sb–O bond length is 2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sb3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5SnSb3 by Materials Project

K5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are two shorter (3.53 Å) and two longer (3.55 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent KSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, and edges with two KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.72 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–4.05 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.84 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.74 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.87–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms.

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