Materials Data on La2(Ni2B)3 by Materials Project

Abstract

La2(Ni2B)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Ni and three B atoms. There are four shorter (2.97 Å) and eight longer (3.11 Å) La–Ni bond lengths. There are one shorter (2.79 Å) and two longer (3.07 Å) La–B bond lengths. In the second La site, La is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent B atoms. All La–Ni bond lengths are 2.95 Å. Both La–B bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three La and two B atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent La and three B atoms. There are a spread of Ni–B bond distances ranging from 1.99–2.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ni and one B atom. The B–B bond length is 1.97 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three La, two equivalent Ni, and one B atom.