Materials Data on Dy2MgS4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740029· OSTI ID:1740029

MgDy2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four DyS6 octahedra, edges with four DyS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.54–2.64 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six DyS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four DyS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.64–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SDy2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form SDy3Mg2 square pyramids that share corners with two equivalent SDy2Mg3 square pyramids and edges with five SDy3Mg2 square pyramids.

• 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: 1740029
• Report Number(s): mp-1232125
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Mg-S
Dy2MgS4
crystal structure