Materials Data on Y2TiSnO7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676593· OSTI ID:1676593

Y2TiSnO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.53 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent SnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are four shorter (2.07 Å) and two longer (2.08 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra and an edgeedge with one OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Ti4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OY2Sn2 tetrahedra.

• 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: 1676593
• Report Number(s): mp-1216104
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sn-Ti-Y
Y2TiSnO7
crystal structure