Materials Data on Nd4Si2S3O7 by Materials Project
Nd4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Nd–S bond lengths. There are four shorter (2.50 Å) and two longer (2.62 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.86 Å) and one longer (2.89 Å) Nd–S bond lengths. There are one shorter (2.40 Å) and two longer (2.52 Å) Nd–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SNd4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to four equivalent Nd3+ and two equivalent O2- atoms to form distorted SNd4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.25 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1190932
- Report Number(s):
- mp-14835
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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