Materials Data on La4Si2S3O7 by Materials Project
La4S3Si2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.95 Å) and two longer (3.00 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.55–2.67 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.91 Å) and one longer (2.93 Å) La–S bond lengths. There are one shorter (2.44 Å) and two longer (2.57 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SLa4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second S2- site, S2- is bonded to four equivalent La3+ and two equivalent O2- atoms to form distorted SLa4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.33 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent La3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1191434
- Report Number(s):
- mp-15897
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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