Materials Data on LaNi3B by Materials Project

Abstract

LaNi3B crystallizes in the orthorhombic Cmcm 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 twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.20 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.19 Å. Both La–B bond lengths are 3.01 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.02–3.20 Å. Both La–B bond lengths are 2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. 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 8-coordinate geometry to two equivalent La and six Ni atoms.