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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2S3 by Materials Project

Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are two 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 SbS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with four equivalent SbS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent 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 trigonal non-coplanar geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S3 by Materials Project

Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.26 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, an edgeedge with one SbS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.49–2.86 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra 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 2.57–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with two equivalent SbS6 octahedra and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Laser Beam Profile on Rotating Lattice Single Crystal Growth in Sb2S3 Model Glass

Laser heating of chalcogenide glasses has successfully produced rotating lattice single crystals through a solid-solid transformation. To better understand the nature of complex, orientation-dependent lattice rotation, we designed heat profiles of the continuous wave laser by beam shaping, fabricated larger Sb2S3 crystal dots in Sb2S3 glass, and investigated the lattice rotation where the crystal could grow in all radial directions under a circular thermal gradient. The results show that the rate of lattice rotation is highly anisotropic and depends on crystallographic direction. The nature of this rotation is the same in crystals of different orientation relative to the surface. The growth directions that align with the slip planes show the highest rate of rotation and the rotation rate gradually decreases away from this direction. Additionally, the presence of multiple growth directions results in a complicated rotation system. We suggest that the growth front influences the density of dislocations introduced during growth under confinement and thus affects the lattice rotation rate in these crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

Abstract Earth-abundant antimony trisulfide (Sb 2 S 3 ), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb 2 S 3 followed a two-step hierarchical sequence at approximately 4 and 11 GPa. We also revealed that the first step of change is mainly caused by the redistribution of band states near the conduction band maximum. The second transition is controlled by an isostructural phase transition, with collapsed layers and the formation of a higher coordinated bulky structure. The band gap reduced from 1.73 eV at ambient to 0.68 eV at 15 GPa, making it a promising thermoelectric material under high pressure.

Cui, Zhongxun (ORCID:0000000275044177)↗
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 SnSb4S7 by Materials Project

SnSb4S7 is Stibnite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SnSb2S4 ribbon oriented in the (0, 1, 0) direction and one Sb2S3 sheet oriented in the (0, 0, 1) direction. In the SnSb2S4 ribbon, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three equivalent SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.70–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three equivalent SnS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two equivalent Sn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SSn2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sn2+ and two equivalent Sb3+ atoms. In the Sb2S3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. There are three 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 equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb 2 S 3

The ability to control material heat transport properties over space and time can drive advanced functionalities in thermal management for electronics and system-on-chip, and enable thermal circuits. Despite the technological relevance, there are limited demonstrations of local thermal property control. Rotating lattice single (RLS) crystals—formed via laser-induced crystallization of an amorphous substrate—offer a novel avenue for local crystal engineering, unlocking opportunities for microscale property patterning. Here, thermal conductivity (𝜅) imaging is applied to RLS crystals of Sb2S3 to resolve microscale 𝜅 variations across patterned regions. Amorphous areas exhibit 𝜅 as low as 0.6 Wm −1 K −1 , while crystalline regions display periodic 𝜅 variations from 0.7 to over 2.5 Wm −1 K −1 . These variations correspond to changes in crystal orientation, revealing marked 𝜅 anisotropy. The crystal out-of-plane direction (c axis)—featuring van der Waals bonds—shows amorphous-like transport, whereas in-plane directions (a, b axes) exhibit 3.5x and 1.7x larger 𝜅, respectively. First-principles calculations, in excellent agreement with experiments, suggest that the in-plane anisotropy originates from expressed Sb lone pairs, which impart a corrugation along the b axis affecting bond stiffness and 𝜅. These findings demonstrate microscale control of thermal properties via laser-processed metastructures, with significant implications for next-generation thermal management.

14 SOLAR ENERGY↗