Materials Data on La2Ni5B4 by Materials Project

Abstract

La2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.89–2.97 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.08 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent La3+, four equivalent Ni+1.20+, and two B3- atoms. There is one shorter (1.68 Å) and one longer (1.74 Å) B–B bond length. In the second B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent La3+, five Ni+1.20+, and one B3- atom.