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DOE OSTI2020

Materials Data on Nb3Sb3O13 by Materials Project

Sb3Nb3O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CrNiSb2 by Materials Project

CrMn2NiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr is bonded to six Mn and four Sb atoms to form distorted CrMn6Sb4 tetrahedra that share corners with four equivalent MnCr3Ni3Sb4 tetrahedra, edges with six MnCr3Ni3Sb4 tetrahedra, and faces with six equivalent CrMn6Sb4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.02 Å) Cr–Mn bond lengths. All Cr–Sb bond lengths are 2.64 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.02 Å. There are three shorter (2.63 Å) and one longer (2.66 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with four equivalent CrMn6Sb4 tetrahedra, corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.05 Å. There are three shorter (2.59 Å) and one longer (2.61 Å) Mn–Sb bond lengths. Ni is bonded in a 10-coordinate geometry to six Mn and four Sb atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to three equivalent Cr, four Mn, and one Ni atom. In the second Sb site, Sb is bonded in a body-centered cubic geometry to one Cr, four Mn, and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb4 by Materials Project

MnSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded in a linear geometry to two equivalent Sb+0.50- atoms. Both Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb+0.50- sites. In the first Sb+0.50- site, Sb+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb+0.50- atom. The Sb–Sb bond length is 3.29 Å. In the second Sb+0.50- site, Sb+0.50- is bonded to six Sb+0.50- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (3.02 Å) and four longer (3.08 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4S7N2 by Materials Project

(Sb2S3)2SN2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight SN2 clusters and four Sb2S3 ribbons oriented in the (0, 1, 0) direction. In each SN2 cluster, there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two N3- atoms. In each Sb2S3 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Sb–S bond lengths. In the fourth Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.55 Å) Sb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the third S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.49 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) S–Sb bond lengths. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) S–Sb bond lengths. In the tenth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.47 Å. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8(BiSb)3 by Materials Project

La8(BiSb)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.54 Å. There are a spread of La–Sb bond distances ranging from 3.23–3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.53 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.53 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.51 Å. There are a spread of La–Sb bond distances ranging from 3.24–3.51 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.55 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six SbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. In the second Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with two equivalent SbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with two equivalent SbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Mg–Sb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Sb atoms. There are four shorter (3.27 Å) and two longer (3.32 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to four Sb atoms to form distorted edge-sharing MgSb4 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Antimony stable isotope fractionation during adsorption onto birnessite: A molecular perspective from X-ray absorption spectroscopy and density functional theory

Sorption of antimony (Sb) onto birnessite significantly influences the fate of Sb in oceanic and terrestrial environments and fractionates Sb isotopes. Nevertheless, little is known about Sb isotopic fractionation during its adsorption on birnessite. Here, in this study, we show the value of Δ 123 Sb adsorbed-aqueous increases from −0.398 to −0.332 ‰ in 1 h and then decreases and stabilizes at −0.384 ‰ in 72 h. The enrichment of the light Sb isotope is predominantly due to the distortion of the octahedral symmetry. X-ray absorption spectroscopy results indicate Sb first forms a double-corner-sharing complex on birnessite and then transforms to a double-edge-sharing complex during adsorption. The optimized bond distances for double-corner-sharing (3.37 Å) and double-edge-sharing (2.90 Å) complexes calculated using density functional theory (DFT) fits well with the structure (3.41 and 3.00 Å) revealed by X-ray absorption spectroscopy, respectively. The fractionation derived from reduced partition function ratios calculated using DFT aligns well with the experimental results. Therefore, the variation in Sb isotopic fractionation during adsorption is attributed to the evolving structure of Sb complexes on birnessite. Our results demonstrate the isotopic fractionation of Sb during adsorption on birnessite and provide a molecular-scale understanding of Sb behavior, contributing to the correct reconstruction of the Sb isotope composition of ancient seawater using ferromanganese crusts and nodules, and efforts to trace Sb migration in epigenetic mining environments.

Adsorption↗
DOE OSTI2024

When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network

2D materials showcase unconventional properties emerging from quantum confinement effects. In this work, a “soft chemical” route allows for the deintercalation of K + from the layered antimonide KV 6 Sb 6 , resulting in the discovery of a new metastable 2D-Kagome antimonide K 0.1(1) V 6 Sb 6 with a van der Waals gap of 3.2 Å. The structure of K 0.1(1) V 6 Sb 6 was determined via the synergistic techniques, including X-ray pair distribution function analysis, advanced transmission electron microscopy, and density functional theory calculations. The K 0.1(1) V 6 Sb 6 compound crystallizes in the monoclinic space group C2/m (a = 9.57(2) Å, b = 5.502(8) Å, c = 10.23(2) Å, β = 97.6(2)°, Z = 2). The [V 6 Sb 6 ] layers in K 0.1(1) V 6 Sb 6 are retained upon deintercalation and closely resemble the layers in the parent compound, yet deintercalation results in a relative shift of the adjacent [V 6 Sb 6 ] layers. The magnetic properties of the K 0.1(1) V 6 Sb 6 phase in the 2–300 K range are comparable to those of KV 6 Sb 6 and another Kagome antimonide KV 3 Sb 5 , consistent with nearly temperature-independent paramagnetism. Electronic band structure calculation suggests a nontrivial band topology with flat bands and opening of band crossing afforded by deintercalation. Transport property measurements reveal a metallic nature for K 0.1(1) V 6 Sb 6 and a low thermal conductivity of 0.6 W K –1 m –1 at 300 K. Additionally, ion exchange in KV 6 Sb 6 via a solvothermal route leads to a successful partial exchange of K + with A + (A = Na, Rb, and Cs). Here, this study highlights the tunability of the layered structure of the KV 6 Sb 6 compound, providing a rich playground for the realization of new 2D materials.

2D↗
DOE OSTI2020

Materials Data on Ba5Sb4 by Materials Project

Ba5Sb4 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 to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSb2Pd by Materials Project

PrPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Pr–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Pd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSb2Pd by Materials Project

NdPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Nd–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Pd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSb2 by Materials Project

CeNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.34 Å) Ce–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.59 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb4S13 by Materials Project

Pb4Sb6S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.55 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.49 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.27 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.05 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.92 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–3.12 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.01 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.91 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share edges with two equivalent SbS6 octahedra and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.58–3.16 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.31 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the thirteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the twenty-second S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fifth S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Sb2I3 by Materials Project

Hg4Sb2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.10 Å) and one longer (3.40 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Hg–Sb bond length is 2.75 Å. All Hg–I bond lengths are 3.03 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Hg2+ and one Sb+2.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. I1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Sb2I3 by Materials Project

Cd4Sb2I3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Cd–Sb bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Cd–Sb bond length is 2.78 Å. All Cd–I bond lengths are 2.99 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Cd2+ atoms to form corner-sharing SbCd4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Cd2+ and one Sb+2.50- atom to form distorted corner-sharing SbCd3Sb tetrahedra. The Sb–Sb bond length is 2.83 Å. I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5SnSb3 by Materials Project

Na5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten 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 equivalent SnSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.11–3.24 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.31–3.48 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.34–3.71 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share a cornercorner with one SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three SnSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.20–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four SnSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, a cornercorner with one NaSb4 trigonal pyramid, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, an edgeedge with one NaSb5 trigonal bipyramid, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.16–3.31 Å. In the seventh Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.21 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.19–3.68 Å. In the ninth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.21–3.38 Å. In the tenth 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 3.28–3.56 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, edges with two NaSb4 tetrahedra, edges with two equivalent NaSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.87–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.99 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Na1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Na1+ and two Sn4+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two Sn4+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven Na1+ and one Sn4+ atom. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USb2Au by Materials Project

UAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded to four equivalent Au1- and eight Sb+2.50- atoms to form USb8Au4 cuboctahedra that share corners with four equivalent USb8Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, edges with eight equivalent AuU4Sb4Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with four equivalent AuU4Sb4Au4 cuboctahedra. All U–Au bond lengths are 3.35 Å. There are four shorter (3.17 Å) and four longer (3.28 Å) U–Sb bond lengths. Au1- is bonded to four equivalent U6+, four equivalent Au1-, and four equivalent Sb+2.50- atoms to form distorted AuU4Sb4Au4 cuboctahedra that share corners with four equivalent AuU4Sb4Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with eight equivalent AuU4Sb4Au4 cuboctahedra. All Au–Au bond lengths are 3.12 Å. All Au–Sb bond lengths are 2.94 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Au1- atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa4Sb3O by Materials Project

KBa4Sb3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent Sb+2.33- atoms. All K–Sb bond lengths are 3.59 Å. Ba2+ is bonded in a single-bond geometry to five Sb+2.33- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.87 Å. The Ba–O bond length is 2.57 Å. There are two inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to two equivalent K1+, six equivalent Ba2+, and one Sb+2.33- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗