Materials Data on Y3GaS6 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728924· OSTI ID:1728924

Y3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. 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 five YS7 pentagonal bipyramids, corners with three equivalent GaS4 tetrahedra, edges with five YS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one YS7 pentagonal bipyramid. There are a spread of Y–S bond distances ranging from 2.68–2.98 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent YS7 pentagonal bipyramids, a cornercorner with one GaS4 tetrahedra, edges with eight YS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Y–S bond distances ranging from 2.74–3.01 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven YS7 pentagonal bipyramids and edges with three YS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to four Y3+ atoms to form SY4 tetrahedra that share corners with two equivalent SY4 tetrahedra, corners with two equivalent SY4Ga trigonal bipyramids, edges with three equivalent SY4 tetrahedra, and an edgeedge with one SY4Ga trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Y3+ and one Ga3+ atom to form distorted SY4Ga trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, edges with two equivalent SY4 tetrahedra, and edges with two equivalent SY4Ga trigonal bipyramids.

• 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: 1728924
• Report Number(s): mp-1189598
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-S-Y
Y3GaS6
crystal structure