Materials Data on La8Ni4Br7 by Materials Project
La8Ni4Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to one Ni and six Br atoms. The La–Ni bond length is 3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.61 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Ni and three Br atoms. There are two shorter (2.88 Å) and two longer (3.01 Å) La–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.39 Å) La–Br bond lengths. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and four Br atoms. There are two shorter (2.77 Å) and one longer (2.99 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.29 Å. In the fourth La site, La is bonded to three Ni and four Br atoms to form distorted face-sharing LaNi3Br4 pentagonal bipyramids. All La–Ni bond lengths are 2.79 Å. There are two shorter (3.30 Å) and two longer (3.35 Å) La–Br bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six La and three Ni atoms. There are one shorter (2.54 Å) and two longer (2.74 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to five La and two equivalent Ni atoms. There are four inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids. In the second Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the third Br site, Br is bonded in a 6-coordinate geometry to six La atoms. In the fourth Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids.