Materials Data on Dy14(PbS8)3 by Materials Project

Abstract

Dy14(PbS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.66–3.21 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.65–3.30 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.07 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–2.97 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to one Pb2+ and seven S2- atoms. The Dy–Pb bond length is 3.18 Å. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.71–3.18 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.19 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.47–3.28 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.20 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.35–3.17 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–3.17 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one Dy3+ and eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.56–3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.50–3.32 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Pb–S bond distances ranging from 2.49–2.96 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Dy3+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Dy3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to three Dy3+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and two Pb2+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.