Materials Data on Li3Cr2(PS4)3 by Materials Project
Li3Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.63–3.25 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two CrS6 octahedra, corners with two PS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–75°. There are a spread of Li–S bond distances ranging from 2.57–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.30 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 trigonal pyramid and edges with two CrS6 octahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 trigonal pyramid and edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom.