Materials Data on La3Gd(BrO)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683671· OSTI ID:1683671

GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the LaOBr sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ 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: 1683671
• Report Number(s): mp-1225825
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Gd-La-O
La3Gd(BrO)4
crystal structure