DOI: 10.17188/1691433
title: Materials Data on Ca3Sn5S13 by Materials Project

description: Ca3Sn5S13 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca3Sn5S13 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.52 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.02 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.12 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.54 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four S2- atoms. There are two shorter (2.85 Å) and two longer (2.94 Å) Ca–S bond lengths. There are nine inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra and corners with three SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sn–S bond distances ranging from 2.42–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra and corners with three SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sn–S bond distances ranging from 2.39–2.45 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.45 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four SnS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Sn–S bond distances ranging from 2.54–2.69 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with four SnS6 octahedra and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Sn–S bond distances ranging from 2.50–2.73 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Sn–S bond distances ranging from 2.51–2.92 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Sn–S bond distances ranging from 2.48–2.68 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are a spread of Sn–S bond distances ranging from 2.45–2.66 Å. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Sn–S bond distances ranging from 2.39–2.68 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the nineteenth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the twentieth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the twenty-first S2- site, S2- is bonded in a linear geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two Sn4+ atoms.