Materials Data on Er2(NiB2)3 by Materials Project

Abstract

Er2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Er–B bond distances ranging from 2.72–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.12 Å) and four longer (2.16 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.22 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ni2+, and three B2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Ni2+, and two B2- atoms. The B–B bond length is 1.73 Å.