Materials Data on Pr6Si4S17 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271161· OSTI ID:1271161

Pr6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.86–3.03 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.48 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.29 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid and an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share a cornercorner with one SPr4 tetrahedra and corners with two SPr3Si trigonal pyramids. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1271161
• Report Number(s): mp-559955
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pr-S-Si
Pr6Si4S17
crystal structure