Materials Data on Co(SiP)3 by Materials Project

Abstract

CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.34 Å. In the fifth Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. In the sixth Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three P3+ atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fifth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the sixth P3+ site, P3+ is bonded in an L-shaped geometry to two Si4- atoms.