Materials Data on Ce3MnAlS7 by Materials Project
Ce3MnAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.00 Å. Mn2+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.23–2.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom.