Materials Data on K2Dy4Cu4S9 by Materials Project

Dataset · Sat Aug 06 04:00:00 EDT 2016

DOI:https://doi.org/10.17188/1283701· OSTI ID:1283701

K2Dy4Cu4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.81 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three DyS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Dy–S bond distances ranging from 2.68–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three DyS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Dy–S bond distances ranging from 2.67–2.83 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four DyS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Dy–S bond distances ranging from 2.69–2.81 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four DyS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Dy–S bond distances ranging from 2.69–2.81 Å. There are four 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 DyS6 octahedra, corners with four CuS4 tetrahedra, and edges with four DyS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cu–S bond distances ranging from 2.34–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one DyS6 octahedra, corners with four CuS4 tetrahedra, and edges with four DyS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–S bond distances ranging from 2.34–2.50 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with four CuS4 tetrahedra, edges with three DyS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Cu–S bond distances ranging from 2.33–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with four CuS4 tetrahedra, edges with three DyS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cu–S bond distances ranging from 2.33–2.50 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to one K1+, three Dy3+, and two equivalent Cu1+ atoms to form distorted SKDy3Cu2 octahedra that share corners with two equivalent SK2Dy3Cu octahedra and edges with four SKDy3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. In the second S2- site, S2- is bonded to one K1+, three Dy3+, and two equivalent Cu1+ atoms to form distorted SKDy3Cu2 octahedra that share corners with two equivalent SK2Dy3Cu octahedra and edges with four SKDy3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Dy3+, and two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and three Cu1+ atoms. In the fifth S2- site, S2- is bonded to two equivalent K1+, three Dy3+, and one Cu1+ atom to form distorted SK2Dy3Cu octahedra that share corners with two equivalent SKDy3Cu2 octahedra and edges with four SK2Dy3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–42°. In the sixth S2- site, S2- is bonded to two equivalent K1+, three Dy3+, and one Cu1+ atom to form distorted SK2Dy3Cu octahedra that share corners with two equivalent SKDy3Cu2 octahedra and edges with four SK2Dy3Cu octahedra. The corner-sharing octahedra tilt angles range from 41–43°. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Dy3+, and two equivalent Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and three Cu1+ atoms. In the ninth S2- site, S2- is bonded in a distorted square co-planar geometry to two K1+ and four Dy3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1283701
• Report Number(s): mp-680676
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Dy-K-S
K2Dy4Cu4S9
crystal structure