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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on RbBa4Sb3O by Materials Project

RbBa4Sb3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to six Sb+2.33- atoms to form corner-sharing RbSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.65 Å) and two longer (4.19 Å) Rb–Sb bond lengths. 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 3.59–3.92 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 Rb1+, six equivalent Ba2+, and one Sb+2.33- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to two equivalent Rb1+ and eight equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(TeCl2)2 by Materials Project

AlSb2(TeCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are one shorter (2.15 Å) and three longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two SbTe4Cl square pyramids. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.87–3.28 Å. The Sb–Cl bond length is 3.28 Å. In the third Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the fourth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. Both Sb–Te bond lengths are 2.89 Å. In the fifth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Sb–Te bond lengths. In the sixth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.29 Å. The Sb–Cl bond length is 3.22 Å. In the seventh Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.85–3.23 Å. The Sb–Cl bond length is 3.27 Å. In the eighth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.35 Å. The Sb–Cl bond length is 3.27 Å. There are eight inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.13 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.22 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Sb2+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.29 Å. In the fourth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.70–4.28 Å. In the fifth Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to three Sb2+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (4.20 Å) Te–Cl bond lengths. In the sixth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.22 Å. In the seventh Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.51–4.03 Å. In the eighth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.89–4.30 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and three Te+1.50- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Pb4S11 by Materials Project

Pb4Sb4S11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two 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 2.85–3.51 Å. In the second 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 2.86–3.47 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ 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 2.45–2.87 Å. In the second Sb+3.50+ site, Sb+3.50+ 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 2.47–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb+3.50+ atoms to form edge-sharing SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnSb2 by Materials Project

Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbO3 by Materials Project

AgSbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.50 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.28 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.97 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.91 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.48 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. In the ninth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.21 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.47 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.49 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.72 Å. There are twelve inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the ninth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the tenth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the eleventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the twelfth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ag1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11TiSb5 by Materials Project

Li11TiSb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb5 square pyramid. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. In the second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with three equivalent TiSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–3.03 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb3- atoms. There are two shorter (3.04 Å) and two longer (3.27 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent LiSb5 square pyramids, corners with sixteen LiSb4 tetrahedra, an edgeedge with one LiSb5 square pyramid, an edgeedge with one TiSb4 tetrahedra, and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.88 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent TiSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with two equivalent LiSb5 square pyramids, and edges with six LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.94 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, an edgeedge with one TiSb4 tetrahedra, and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. In the seventh Li1+ site, Li1+ is bonded to five Sb3- atoms to form LiSb5 square pyramids that share corners with two equivalent TiSb4 tetrahedra, corners with eighteen LiSb4 tetrahedra, edges with two equivalent LiSb5 square pyramids, edges with four LiSb4 tetrahedra, and faces with four LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.16–3.29 Å. In the eighth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb5 square pyramid. There are a spread of Li–Sb bond distances ranging from 2.85–2.92 Å. In the ninth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, a cornercorner with one TiSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, an edgeedge with one LiSb5 square pyramid, edges with two equivalent TiSb4 tetrahedra, and edges with four LiSb4 tetrahedra. There are one shorter (2.76 Å) and three longer (2.83 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share a cornercorner with one TiSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with two equivalent LiSb5 square pyramids. There are a spread of Li–Sb bond distances ranging from 2.75–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb5 square pyramid, corners with sixteen LiSb4 tetrahedra, edges with two equivalent TiSb4 tetrahedra, and edges with four LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.83–2.88 Å. Ti4+ is bonded to four Sb3- atoms to form TiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are a spread of Ti–Sb bond distances ranging from 2.64–2.77 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ti4+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to nine Li1+ and one Ti4+ atom. In the fourth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms.

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