Materials Data on Y4TiSi2(O3F2)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267875· OSTI ID:1267875

Y4TiSi2(O3F2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form YO2F5 pentagonal bipyramids that share a cornercorner with one YO2F5 pentagonal bipyramid, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent YO2F5 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.29 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.21–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. There are one shorter (2.21 Å) and two longer (2.36 Å) Y–F bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.90 Å) and four longer (2.00 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent YO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms.

• 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: 1267875
• Report Number(s): mp-554376
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Si-Ti-Y
Y4TiSi2(O3F2)3
crystal structure