Materials Data on Cr(PS3)3 by Materials Project

Abstract

Cr(PS3)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Cr(PS3)3 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to five S2- atoms to form CrS5 square pyramids that share edges with two PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the third Cr3+ site, Cr3+ is bonded to five S2- atoms to form distorted CrS5 trigonal bipyramids that share an edgeedge with one PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.41 Å. In the fourth Cr3+ site, Cr3+ is bonded to one P5+ and four S2- atoms to form distorted CrPS4 trigonal bipyramids that share edges with two PS4 tetrahedra. The Cr–P bond length is 2.24 Å. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 square pyramid. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.25 Å. In the fifth P5+ site, P5+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.17 Å. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.13 Å. In the eighth P5+ site, P5+ is bonded in a distorted L-shaped geometry to one Cr3+ and two S2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) P–S bond lengths. In the ninth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 square pyramid. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. In the tenth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.96–2.25 Å. In the eleventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one PS4 tetrahedra and an edgeedge with one CrPS4 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. In the twelfth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one PS4 tetrahedra and an edgeedge with one CrPS4 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to 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 an L-shaped geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. There is one shorter (1.94 Å) and one longer (2.04 Å) S–S bond length. 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 an L-shaped geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The S–S bond length is 2.05 Å. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ and one S2- atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the nineteenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. There is one shorter (1.94 Å) and one longer (2.03 Å) S–S bond length. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-fifth S2- site, S2- is bonded in a single-bond geometry to one S2- atom. In the twenty-sixth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to one Cr3+ and one S2- atom. In the thirtieth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-second S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Cr3+ and one S2- atom. In the thirty-fifth S2- site, S2- is bonded in a single-bond geometry to one S2- atom. In the thirty-sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom.