Materials Data on Co2S3 by Materials Project
Co2S3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the second Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Co–S bond lengths are 2.13 Å. In the third Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.28 Å. In the fourth Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the fifth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.29 Å. In the sixth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.28 Å. In the seventh Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the eighth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.27 Å. In the ninth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.28 Å. In the tenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.22–2.27 Å. In the eleventh Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Co–S bond lengths. In the twelfth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Co–S bond lengths. In the thirteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.29 Å. In the fourteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.29 Å. In the fifteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.22–2.26 Å. In the sixteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.29 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Co3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the thirteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the fifteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the nineteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms.