Materials Data on La4NiS7 by Materials Project

Abstract

La4NiS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the fourth La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.71 Å) and three longer (2.73 Å) La–S bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.28–3.06 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms.