Materials Data on Co3Ni9P4 by Materials Project

Abstract

Co3Ni9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) Co–P bond lengths. There are nine inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. In the third Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. In the fourth Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the ninth Ni1+ site, Ni1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms.