Materials Data on Pr4S3N2 by Materials Project
Pr4N2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.03–3.48 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.92–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.05–3.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra.
- 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:
- 1270424
- Report Number(s):
- mp-558617
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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