Materials Data on NbCo3 by Materials Project

Abstract

NbCo3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.84 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form distorted CoNb5Co7 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.31–2.81 Å. In the second Co site, Co is bonded to two equivalent Nb and ten Co atoms to form distorted CoNb2Co10 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.72 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form distorted CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Co–Nb bond lengths are 2.90 Å. The Co–Co bond length is 2.70 Å. In the seventh Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) Co–Co bond lengths.