Materials Data on La3CBr5 by Materials Project

Abstract

La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.