Materials Data on Ti3(SnO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1291484· OSTI ID:1291484

Ti3(SnO5)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom.

• 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: 1291484
• Report Number(s): mp-759737
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sn-Ti
Ti3(SnO5)2
crystal structure