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DOE OSTI2020

Materials Data on VS4 by Materials Project

VS4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two VS4 ribbons oriented in the (1, 0, 1) direction. V4+ is bonded to eight S1- atoms to form distorted face-sharing VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.39–2.55 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent V4+ and one S1- atom. The S–S bond length is 2.03 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent V4+ and one S1- atom. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent V4+ and one S1- atom. The S–S bond length is 2.02 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent V4+ and one S1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VCu3S4 by Materials Project

Na2VCu3S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one VS4 tetrahedra, corners with eleven CuS4 tetrahedra, edges with six NaS6 octahedra, edges with two equivalent VS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.80–2.98 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with five equivalent VS4 tetrahedra, corners with seven CuS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one VS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.97 Å. V3+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with three NaS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of V–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent CuS4 tetrahedra, corners with four equivalent VS4 tetrahedra, edges with three NaS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with six CuS4 tetrahedra, edges with three NaS6 octahedra, an edgeedge with one CuS4 tetrahedra, and edges with two equivalent VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with six CuS4 tetrahedra, edges with three NaS6 octahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Cu–S bond distances ranging from 2.33–2.45 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, one V3+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, two equivalent V3+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to three Na1+ and four Cu1+ atoms to form distorted edge-sharing SNa3Cu4 pentagonal bipyramids. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, one V3+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VS4 by Materials Project

Li4VS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent VS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent VS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.89 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Li–S bond lengths are 2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent VS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one V4+ atom to form distorted corner-sharing SLi5V pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.64–2.95 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.60–3.08 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four equivalent VS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–S bond distances ranging from 2.56–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.70–2.84 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–80°. There are a spread of V–S bond distances ranging from 2.14–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SLi5V octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2VCuS4 by Materials Project

K2VCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent KS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent VS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.32–3.52 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent KS8 hexagonal bipyramids, edges with six equivalent KS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All V–S bond lengths are 2.18 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent KS8 hexagonal bipyramids, edges with four equivalent KS8 hexagonal bipyramids, and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2VCuS4 by Materials Project

Rb2VCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent VS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.42–3.67 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All V–S bond lengths are 2.18 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2V(CuS2)3 by Materials Project

Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with three CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.20 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbV(CuS2)2 by Materials Project

RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one V5+, and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV(CuS2)2 by Materials Project

KV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microwave-Based Synthesis of Functional Morphological Variants and Carbon Nanotube-Based Composites of VS 4 for Electrochemical Applications

A novel facile, fast, and efficient microwave-assisted method was developed to synthesize a number of diverse nanostructured motifs (ranging from nanorods to nanoflowers) of VS 4 along with its associated composite heterostructures, VS 4 /multi-walled carbon nanotube (MWNT; i.e., multi-walled carbon nanotubes). Specifically, we have probed and correlated the effects of a number of specific experimental variables, including primarily precursor, solvent, temperature, and time. We noted that nanorods formed more readily with VO(acac) 2 as the vanadium precursor and n-methyl-2-pyrrolidone (NMP) as a polar reaction solvent. By contrast, we determined that hierarchical three-dimensional (3D) nanoflower-like assemblies, ranging in size from 100 to 200 nm in average diameter, could be controllably synthesized by using Na 3 VO 4 as the vanadium precursor and an aqueous water: polar solvent mixture as the reaction medium. We also observed that VS 4 disintegrates, when in the presence of either air, solution, or a combination of these environments, and established that the extent of VS4 nanorod decomposition could be almost fully prevented by storage under nitrogen. From an application’s perspective, our VS 4 is electrochemically active and shows behavior, consistent with the literature. In particular, as compared with pristine VS 4 nanorods alone, we observed enhanced electrochemical activity with (i) 3D hierarchical flower-like motifs, (ii) unique necklace-like VS 4 nanorod–MWNT composites, and (iii) samples in which as-prepared VS4 nanorods had been annealed. Moreover, we found that the rational application of specific physical and chemical processing treatments, such as (i) thermal annealing to improve crystallinity, (ii) the addition of MWNTs to form conductive composites, and (iii) the evolution of morphology from one-dimensional (1D) nanorods to more complex 3D nanoflowers, was favorable to the resulting electrochemical performance with respect to increasing stability and reversibility.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on VCu3S4 by Materials Project

Cu3VS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with six equivalent CuS4 tetrahedra. All V–S bond lengths are 2.21 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. S2- is bonded to one V5+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiVS4 by Materials Project

Cs2LiVS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.94 Å. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Li–S bond lengths are 2.44 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent LiS4 tetrahedra. All V–S bond lengths are 2.16 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiVS4 by Materials Project

Rb2LiVS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.83 Å. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Li–S bond lengths are 2.43 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent LiS4 tetrahedra. All V–S bond lengths are 2.16 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VAgS4 by Materials Project

Cs2VAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–3.98 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All V–S bond lengths are 2.19 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Ag–S bond lengths are 2.53 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one V5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2VAgS4 by Materials Project

K2VAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.78 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All V–S bond lengths are 2.19 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Ag–S bond lengths are 2.53 Å. S2- is bonded in a 1-coordinate geometry to four equivalent K1+, one V5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2VAgS4 by Materials Project

Rb2VAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All V–S bond lengths are 2.19 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Ag–S bond lengths are 2.53 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one V5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3S by Materials Project

V3S crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. Both V–S bond lengths are 2.36 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. Both V–S bond lengths are 2.36 Å. In the third V site, V is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing VS4 tetrahedra. All V–S bond lengths are 2.39 Å. S is bonded in a 8-coordinate geometry to eight V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3S by Materials Project

V3S crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted water-like geometry to two equivalent S atoms. Both V–S bond lengths are 2.33 Å. In the second V site, V is bonded in a distorted water-like geometry to two equivalent S atoms. Both V–S bond lengths are 2.38 Å. In the third V site, V is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing VS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) V–S bond lengths. S is bonded in a 8-coordinate geometry to eight V atoms.

36 MATERIALS SCIENCE↗