Materials Data on La2Co14B by Materials Project

Abstract

La2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of La–Co bond distances ranging from 2.99–3.28 Å. Both La–B bond lengths are 3.12 Å. In the second La site, La is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of La–Co bond distances ranging from 2.97–3.31 Å. The La–B bond length is 2.86 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with twelve CoLa4Co8 cuboctahedra and faces with four equivalent CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent La, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.72 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two La and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.73 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two La, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with eight CoLa4Co8 cuboctahedra, an edgeedge with one CoLa3Co9 cuboctahedra, and faces with four CoLa4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three La and six Co atoms.