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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Synthesis, Crystal and Electronic Structures, Nonlinear Optical Properties, and Magnetic Properties of Two Thiophosphates: KInP 2 S 7 and KCrP 2 S 7

Two thiophosphates, KInP 2 S 7 and KCrP 2 S 7 , were structurally characterized without investigating any optical properties. Herein in this work, KInP 2 S 7 and KCrP 2 S 7 were revisited to investigate their optical and magnetic properties, respectively. Pure polycrystalline samples and crystals of KInP 2 S 7 and KCrP 2 S 7 were grown by high temperature solid state reactions, where mm-sized crystals of KCrP 2 S 7 were collected. KCrP 2 S 7 is isostructural to KInP 2 S 7 , which features a layered structure. KInP 2 S 7 and KCrP 2 S 7 possess close relationship to the layered thiophosphate M 2 P 2 S 6 (M = Fe, Co, Zn, etc.). The bonding pictures of KInP 2 S 7 were studied using the electron localization function (ELF) coupled with crystal orbital Hamilton population (COHP) calculations. The intrinsically distorted [PS 4 ] tetrahedra and [InS 6 ] octahedra are made by strong covalent P-S interactions and ionic In-S interactions, respectively. Electronic structure analysis confirmed that the optical properties of KInP 2 S 7 are mainly contributed to by [PS 4 ] tetrahedra together with small amounts of the contributions coming from [InS 6 ] octahedra. Magnetic measurement on mm-sized crystals of KCrP 2 S 7 verified that there is an antiferromagnetic transition around 21 K, and the Cr atoms are trivalent. KInP 2 S 7 is predicated to be an indirect bandgap semiconductor of 2.38 eV, which is confirmed by the UV-Vis measurement of 2.4(1) eV. KInP 2 S 7 is not a type-I phase-matching material and exhibits moderate second harmonic generation (SHG) response (0.51 × AgGaS 2 , sample of particle size of 100 µm). The laser damage threshold (LDT) of KInP 2 S 7 is very high of 5.2 × AgGaS 2 . Bandgap engineering were undergone to enhance the SHG response of KInP 2 S 7 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.60 Å) and three longer (2.73 Å) In–S bond lengths. S2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3S4 by Materials Project

In3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–S bond lengths are 2.60 Å. In the second In+2.67+ site, In+2.67+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.69 Å. S2- is bonded to four In+2.67+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InS by Materials Project

InS crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two InS sheets oriented in the (0, 1, 0) direction. In2+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.31 Å. S2- is bonded in a 4-coordinate geometry to five equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InS2 by Materials Project

InS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All In–S bond lengths are 3.33 Å. S+1.50- is bonded to six equivalent In3+ and six equivalent S+1.50- atoms to form a mixture of face, edge, and corner-sharing SIn6S6 cuboctahedra. All S–S bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗