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All sourcesNASA NTRSDOE OSTI
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 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↗