Materials Data on La2TiCo16 by Materials Project

Abstract

La2TiCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the second La site, La is bonded in a 9-coordinate geometry to one Ti and eighteen Co atoms. The La–Ti bond length is 3.18 Å. There are a spread of La–Co bond distances ranging from 3.02–3.36 Å. Ti is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ti–Co bond distances ranging from 2.35–2.70 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two La, one Ti, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2TiCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.72 Å. In the second Co site, Co is bonded to two La, one Ti, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2TiCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 Å. In the third Co site, Co is bonded to three La, one Ti, and eight Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa3TiCo8 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one La, one Ti, and twelve Co atoms.