Materials Data on DyCrS3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759556· OSTI ID:1759556

DyCrS3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.62–3.10 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, corners with four equivalent CrS5 square pyramids, edges with two equivalent CrS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and an edgeedge with one CrS5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Dy–S bond distances ranging from 2.74–2.93 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent DyS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, and edges with four equivalent CrS5 square pyramids. There are two shorter (2.35 Å) and four longer (2.44 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are four shorter (2.43 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to five S2- atoms to form CrS5 square pyramids that share corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, an edgeedge with one DyS7 pentagonal bipyramid, and edges with two equivalent CrS5 square pyramids. There are a spread of Cr–S bond distances ranging from 2.33–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Dy3+ and three Cr3+ atoms. In the second S2- site, S2- is bonded to four Dy3+ and one Cr3+ atom to form distorted SDy4Cr square pyramids that share a cornercorner with one SDy4Cr square pyramid, edges with two equivalent SDy4Cr square pyramids, and edges with four equivalent SDy2Cr2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Dy3+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded to two Dy3+ and two equivalent Cr3+ atoms to form distorted SDy2Cr2 trigonal pyramids that share corners with four equivalent SDy2Cr2 trigonal pyramids, edges with four equivalent SDy4Cr square pyramids, and an edgeedge with one SDy2Cr2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Cr3+ 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: 1759556
• Report Number(s): mp-1225651
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Dy-S
DyCrS3
crystal structure