Materials Data on Co3ReB4 by Materials Project

Abstract

ReCo3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Re3+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.22–2.28 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.12–2.19 Å. In the second Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.26 Å. In the third Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.15–2.31 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to one Re3+, six Co1+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms.