Materials Data on Ho2MgS4 by Materials Project

Dataset · Wed Jan 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1683775· OSTI ID:1683775

MgHo2S4 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 HoS6 octahedra, edges with four HoS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mg–S bond distances ranging from 2.61–2.68 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six HoS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ho–S bond distances ranging from 2.69–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four HoS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SHo2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ho3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Ho3+ atoms to form SHo3Mg2 square pyramids that share corners with two equivalent SHo2Mg3 square pyramids and edges with five SHo3Mg2 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: 1683775
• Report Number(s): mp-1232250
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ho-Mg-S
Ho2MgS4
crystal structure