Materials Data on La12Si4SnS28 by Materials Project

Abstract

La12SnSi4S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.62–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.77–3.37 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (1.92 Å) and one longer (2.60 Å) La–S bond lengths. In the fourth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.77–2.71 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.28–3.31 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.56–2.91 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.74–3.09 Å. In the eighth La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.47–3.21 Å. In the ninth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.91–2.88 Å. In the tenth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.05–3.47 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.44–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.14–3.05 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.72 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.17–2.64 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.07–2.63 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 1.98–2.18 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.00–2.14 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Si4+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Si4+ and two S2- atoms. There are one shorter (2.01 Å) and one longer (2.33 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one La3+, one Si4+, and one S2- atom. The S–S bond length is 2.01 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+, one Si4+, and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two La3+ and two S2- atoms. There are one shorter (2.35 Å) and one longer (2.56 Å) S–S bond lengths. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a single-bond geometry to one La3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one S2- atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a single-bond geometry to one La3+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+, one Si4+, and one S2- atom. The S–S bond length is 2.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to two La3+, one Si4+, and one S2- atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one S2- atom. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms.