Materials Data on Ce3AlVS7 by Materials Project

Ce3VAlS7 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 2.85–2.98 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 2.85–2.99 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 2.85–2.98 Å. V2+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are two shorter (2.48 Å) and four longer (2.49 Å) V–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.21–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent V2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. 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 to three Ce3+ and one Al3+ atom to form distorted corner-sharing SCe3Al tetrahedra.

Ce₃VAlS₇ 结晶于单斜晶系P2₁空间群。该晶体为三维结构，存在三种不等价的Ce³+位点。在第一种Ce³+位点中，Ce³+采取七配位构型，与七个S²-原子成键，Ce-S键长分布范围为2.85~2.98 Å。在第二种Ce³+位点中，Ce³+同样采取七配位构型，与七个S²-原子成键，Ce-S键长分布范围为2.85~2.99 Å。在第三种Ce³+位点中，Ce³+采取七配位构型，与七个S²-原子成键，Ce-S键长分布范围为2.85~2.98 Å。V²+与六个S²-原子成键，形成共面的VS₆八面体，其V-S键长分为两类：两个较短的键长为2.48 Å，四个较长的键长为2.49 Å。Al³+采取四面体配位构型，与四个S²-原子成键，Al-S键长分布范围为2.21~2.26 Å。该晶体存在七种不等价的S²-位点：在第一种S²-位点中，S²-与三个Ce³+和两个等价的V²+原子成键，形成畸变的SCe₃V₂四方锥；该四方锥与两个等价的SCe₃V₂四方锥共顶角、与三个等价的SCe₃Al四面体共顶角、与两个等价的SCe₃V₂四方锥共边，并与一个SCe₃V₂四方锥共面。在第二种S²-位点中，S²-与三个Ce³+和两个等价的V²+原子成键，形成畸变的SCe₃V₂四方锥；该四方锥与两个等价的SCe₃V₂四方锥共顶角、与三个等价的SCe₃Al四面体共顶角、与两个等价的SCe₃V₂四方锥共边，并与一个SCe₃V₂四方锥共面。在第三种S²-位点中，S²-采取五配位构型，与三个Ce³+和两个等价的V²+原子成键。在第四种S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Ce³+和一个Al³+原子成键。在第五种S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Ce³+和一个Al³+原子成键。在第六种S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Ce³+和一个Al³+原子成键。在第七种S²-位点中，S²-与三个Ce³+和一个Al³+原子成键，形成畸变的共顶角SCe₃Al四面体。