Materials Data on PrNdCo14B by Materials Project

Abstract

NdPrCo14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.96–3.31 Å. The Nd–B bond length is 2.84 Å. Pr is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.96–3.24 Å. Both Pr–B bond lengths are 3.14 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, one Pr, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrNd2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.72 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Nd, one Pr, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.72 Å. The Co–B bond length is 2.05 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.71 Å. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, one Pr, and twelve Co atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Pr, and eight Co atoms to form a mixture of corner and face-sharing CoPr2Nd2Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded in a distorted q6 geometry to one Nd, one Pr, and ten Co atoms. There are two shorter (2.42 Å) and one longer (2.49 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Nd, two equivalent Pr, and six Co atoms.