Materials Data on Dy4CdS7 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742742· OSTI ID:1742742

Dy4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four DyS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Dy–S bond distances ranging from 2.72–3.05 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Dy–S bond distances ranging from 2.71–2.99 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, a cornercorner with one CdS6 octahedra, corners with four DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–S bond distances ranging from 2.67–2.75 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 two equivalent CdS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Dy–S bond distances ranging from 2.66–2.79 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three DyS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.65–2.79 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Dy3+ and one Cd2+ atom to form distorted SDy4Cd trigonal bipyramids that share corners with five SDy3Cd tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Cd2+ atoms to form distorted SDy3Cd2 trigonal bipyramids that share corners with five SDy3Cd tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy3Cd tetrahedra, and edges with five SDy4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy3Cd tetrahedra, corners with six SDy4Cd trigonal bipyramids, edges with three SDy3Cd tetrahedra, and edges with six SDy3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy4Cd trigonal bipyramids, edges with three SDy3Cd tetrahedra, and edges with six SDy4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one Cd2+ atom to form distorted SDy3Cd tetrahedra that share corners with three SDy3Cd tetrahedra, corners with nine SDy4Cd trigonal bipyramids, and edges with four SDy3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share corners with three SDy3Cd tetrahedra, corners with nine SDy4Cd trigonal bipyramids, and edges with four SDy4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Dy3+ and two equivalent Cd2+ 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: 1742742
• Report Number(s): mp-1225330
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Dy-S
Dy4CdS7
crystal structure