Materials Data on Nd4InSbS9 by Materials Project

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

DOI:https://doi.org/10.17188/1674138· OSTI ID:1674138

Nd4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share corners with three equivalent NdS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.82–2.94 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share a cornercorner with one NdS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.89 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.17 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NdS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.95 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the third S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SNd3In tetrahedra. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms.

• 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: 1674138
• Report Number(s): mp-1201452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Nd-S-Sb
Nd4InSbS9
crystal structure