Materials Data on La4Cu4Se3SO4 by Materials Project
(LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
- 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:
- 1680910
- Report Number(s):
- mp-1223088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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