Title: Materials Data on Ca3SnS5 by Materials Project

Abstract

Ca3SnS5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first 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 2.81–3.38 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.74–3.18 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.75–3.14 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–Smore » bond distances ranging from 2.81–3.37 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.03 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.38 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 pentagonal pyramids. There are one shorter (2.35 Å) and three longer (2.37 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.45 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with six SCa6 octahedra, corners with three SCa3Sn tetrahedra, and corners with three SCa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–64°. In the second S2- site, S2- is bonded to six Ca2+ atoms to form SCa6 octahedra that share corners with three equivalent SCa3Sn tetrahedra, corners with three SCa3Sn trigonal pyramids, edges with three SCa3Sn tetrahedra, and a faceface with one SCa6 octahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the seventh S2- site, S2- is bonded to six Ca2+ atoms to form distorted SCa6 octahedra that share corners with six SCa3Sn tetrahedra, a faceface with one SCa6 octahedra, and faces with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two equivalent SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the eleventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four equivalent SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°.« less

Publication Date:

2020-04-29

Other Number(s):

mp-1100367

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ca-S-Sn; Ca3SnS5; crystal structure

OSTI Identifier:

1754704

DOI:

https://doi.org/10.17188/1754704