Materials Data on La6Ti2S8O5 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1267836· OSTI ID:1267836

La6Ti2S8O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to five S2- and two O2- atoms. There are a spread of La–S bond distances ranging from 2.78–2.97 Å. There are one shorter (2.45 Å) and one longer (2.88 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.09 Å. There are two shorter (2.50 Å) and one longer (2.80 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.91–3.40 Å. The La–O bond length is 3.05 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to three equivalent S2- and two equivalent O2- atoms. There are one shorter (2.92 Å) and two longer (3.01 Å) La–S bond lengths. Both La–O bond lengths are 2.44 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.23 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. There are a spread of La–O bond distances ranging from 2.49–2.65 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.70 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are a spread of Ti–S bond distances ranging from 2.32–2.74 Å. There is one shorter (1.91 Å) and two longer (2.03 Å) Ti–O bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to five La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to five La3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ti4+ atom to form distorted SLa4Ti square pyramids that share corners with four equivalent SLa4 trigonal pyramids, edges with two equivalent SLa4Ti square pyramids, and an edgeedge with one SLa4 trigonal pyramid. In the eighth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four equivalent SLa4Ti square pyramids, a cornercorner with one OLa3Ti tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa4Ti square pyramid, and edges with two equivalent SLa4 trigonal pyramids. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent OLa3Ti tetrahedra and a cornercorner with one SLa4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ 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: 1267836
• Report Number(s): mp-554286
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-S-Ti
La6Ti2S8O5
crystal structure