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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu2Sb3 by Materials Project

Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.31–4.01 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.98 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.48 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.26–3.50 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.96–3.43 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.30 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.11 Å. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Antimony redox processes in the environment: A critical review of associated oxidants and reductants

The environmental behavior of antimony (Sb) has recently received greater attention due to the increasing global use of Sb in a range of industrial applications. Although present at trace levels in most natural systems, elevated Sb concentrations in aquatic and terrestrial environments may result from anthropogenic activities. The mobility and toxicity of Sb largely depend on its speciation, which is dependent to a large extent on its oxidation state. To a certain extent, our understanding of the environmental behavior of Sb has been informed by studies of the environmental behavior of arsenic (As), as Sb and As have somewhat similar chemical properties. However, recently it has become evident that the speciation of Sb and As, especially in the context of redox reactions, may be fundamentally different. Therefore, it is crucial to study the biogeochemical processes impacting Sb redox transformations to understand the behavior of Sb in natural and engineered environments. Currently, there is a growing body of literature involving the speciation, mobility, toxicity, and remediation of Sb, and several reviews on these general topics are available; however, a comprehensive review focused on Sb environmental redox chemistry is lacking. Herein, we provide a review of research conducted within the past two decades examining the redox chemistry of Sb in aquatic and terrestrial environments and identifies knowledge gaps that need to be addressed to develop a better understanding of Sb biogeochemistry for improved management of Sb in natural and engineered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pyrolyzer Assisted Vapor Transport Deposition of Antimony-Doped Cadmium Telluride

In this study, we developed a new method for in situ Sb doping of CdTe thin films combining vapor transport deposition with a Group V pyrolyzer to address Sb doping concentration and doping efficiency. The Sb doped CdSeTe (CdSeTe:Sb) films were deposited in solar cell structures under variations of Sb dopant source heater, vapor pyrolyzer temperature, and Cd vapor excess. Results indicate that although these parameters do not affect the CdTe morphology or crystal structure, they critically influence doping efficiency and trap concentration. Capacitance-voltage measurements show that a higher dopant heater (TD) or pyrolyzer (TP) temperature leads to higher net carrier concentration, achieving a net carrier concentration of 1016 cm-3 and 20% doping efficiency with a TD/TP combination of 600 degrees C/1100 degrees C. By tuning the Cd/Sb flux ratio during CdSeTe:Sb deposition, the lowest defect concentration is achieved at Cd/Sb of 1.4:1, which produced the best VOC CdSeTe:Sb cell. This demonstrates a path to produce high net carrier concentration polycrystalline CdTe thin film with a low concentration of dopant-induced defects.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Nd3Sb4Pt7 by Materials Project

Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Sb4Pt7 by Materials Project

Sm3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded to six Pt2- atoms to form SmPt6 octahedra that share corners with two equivalent PtSm4Sb2Pt6 cuboctahedra and edges with two equivalent SmPt6 octahedra. There are four shorter (3.25 Å) and two longer (3.34 Å) Sm–Pt bond lengths. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.94–3.21 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four Sm+2.67+, one Pt2-, and four Sb+1.50+ atoms. The Pt–Pt bond length is 2.97 Å. There are a spread of Pt–Sb bond distances ranging from 2.60–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Sm+2.67+, three Pt2-, and three equivalent Sb+1.50+ atoms. All Pt–Pt bond lengths are 2.83 Å. There are two shorter (2.64 Å) and one longer (2.78 Å) Pt–Sb bond lengths. In the third Pt2- site, Pt2- is bonded to four equivalent Sm+2.67+, six Pt2-, and two equivalent Sb+1.50+ atoms to form distorted PtSm4Sb2Pt6 cuboctahedra that share corners with two equivalent SmPt6 octahedra and faces with two equivalent PtSm4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.95 Å. Both Pt–Sb bond lengths are 3.04 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to two equivalent Sm+2.67+, five Pt2-, and three Sb+1.50+ atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Pt–Sb bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sb3 by Materials Project

Yb5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to five Sb atoms to form distorted edge-sharing YbSb5 square pyramids. There are one shorter (3.20 Å) and four longer (3.27 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.08–3.43 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.76 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sb3 by Materials Project

Hf5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.85–3.11 Å. In the second Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.85–3.05 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.83–3.23 Å. In the fourth Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 square pyramids. There are a spread of Hf–Sb bond distances ranging from 2.94–2.98 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb3 by Materials Project

Sr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Sb atoms to form distorted SrSb4 trigonal pyramids that share corners with six SrSb5 square pyramids, corners with six equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, and an edgeedge with one SrSb4 trigonal pyramid. There are a spread of Sr–Sb bond distances ranging from 3.22–3.51 Å. In the second Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb5 square pyramids, corners with four equivalent SrSb4 trigonal pyramids, an edgeedge with one SrSb5 square pyramid, edges with four equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.35–3.57 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.65 Å. In the fourth Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with four equivalent SrSb5 square pyramids, corners with eight equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, edges with two equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.43–3.49 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Sb site, Sb is bonded to seven Sr atoms to form distorted edge-sharing SbSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbClF8 by Materials Project

SbClF8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbClF8 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.98 Å) Sb–F bond length. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.97 Å) Sb–F bond length. Cl is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.61–2.23 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Sb and one Cl atom. In the sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb2 by Materials Project

KSb2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to four equivalent K and two equivalent Sb atoms. Both Sb–Sb bond lengths are 2.92 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four equivalent K and three Sb atoms. The Sb–Sb bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSb2 by Materials Project

SmSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Sm3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7Pd20 by Materials Project

Pd20Sb7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to six Pd and four equivalent Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–3.16 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.76 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.65 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.92 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.95 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to eight Pd and four Sb atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.86 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2MoS by Materials Project

MoSb2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the third Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.85 Å) and one longer (2.89 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.23 Å. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are two shorter (3.23 Å) and two longer (3.36 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.91–3.35 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 2.88 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Sb2- atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sb–Sb bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3 by Materials Project

Zr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded to five Sb atoms to form distorted ZrSb5 square pyramids that share corners with four equivalent ZrSb6 octahedra, edges with two equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Zr–Sb bond distances ranging from 2.94–3.00 Å. In the second Zr site, Zr is bonded to six Sb atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with four equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.15 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.16 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.86–3.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd2 by Materials Project

SbPd2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.87 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.67–2.72 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sb3 by Materials Project

Lu5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 2.99–3.37 Å. In the second Lu site, Lu is bonded to five Sb atoms to form distorted LuSb5 square pyramids that share corners with five equivalent LuSb6 octahedra, an edgeedge with one LuSb6 octahedra, edges with two equivalent LuSb5 square pyramids, and a faceface with one LuSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–Sb bond distances ranging from 3.07–3.12 Å. In the third Lu site, Lu is bonded to six Sb atoms to form distorted LuSb6 octahedra that share corners with five equivalent LuSb5 square pyramids, an edgeedge with one LuSb5 square pyramid, faces with two equivalent LuSb6 octahedra, and a faceface with one LuSb5 square pyramid. There are a spread of Lu–Sb bond distances ranging from 3.01–3.31 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 3.00–3.26 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Sb3 by Materials Project

Tm5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.98–3.47 Å. In the second Tm site, Tm is bonded to five Sb atoms to form distorted edge-sharing TmSb5 square pyramids. There are a spread of Tm–Sb bond distances ranging from 3.07–3.13 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.02–3.43 Å. In the fourth Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.97–3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗