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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2S by Materials Project

Ti2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.85 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.72 Å. In the third Ti site, Ti is bonded to five S atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.48 Å. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.61 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Ti–S bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Ti–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the second S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the third S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four S2- atoms to form corner-sharing TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.26 Å) and one longer (2.45 Å) Ti–S bond lengths. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS4 tetrahedra and edges with four equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.28–2.61 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3S4 by Materials Project

Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the second S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗