Materials Data on La4BrCl3O4 by Materials Project
La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.
- 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:
- 1753510
- Report Number(s):
- mp-1223072
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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