Materials Data on Y2MgS4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740956· OSTI ID:1740956

MgY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Y–S bond distances ranging from 2.72–3.05 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two equivalent SY4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with six equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, edges with two equivalent SY3Mg tetrahedra, and an edgeedge with one SY4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three equivalent SY4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted SY3Mg tetrahedra that share corners with seven SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with five equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, and an edgeedge with one SY4Mg trigonal bipyramid.

• 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: 1740956
• Report Number(s): mp-1216083
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-S-Y
Y2MgS4
crystal structure