Materials Data on La4Al5Br2 by Materials Project
La4Al5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight Al and two equivalent Br atoms. There are a spread of La–Al bond distances ranging from 3.22–3.43 Å. Both La–Br bond lengths are 3.18 Å. In the second La site, La is bonded in a 3-coordinate geometry to six Al and three Br atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. There are one shorter (3.16 Å) and two longer (3.17 Å) La–Br bond lengths. In the third La site, La is bonded in a 1-coordinate geometry to ten Al and one Br atom. There are a spread of La–Al bond distances ranging from 3.30–3.56 Å. The La–Br bond length is 3.32 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. All Al–Al bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. Both Al–Al bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.56 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms. In the second Br site, Br is bonded to five La atoms to form edge-sharing BrLa5 square pyramids.