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Title: Materials Data on Rh3S4 by Materials Project

Abstract

Rh3S4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with four equivalent RhS5 square pyramids, corners with two equivalent SRh3S tetrahedra, and edges with three RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.34–2.39 Å. In the second Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with two equivalent RhS5 square pyramids and edges with four equivalent RhS6 octahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Rh–S bond lengths. In the third Rh site, Rh is bonded to five S atoms to form RhS5 square pyramids that share corners with five RhS6 octahedra, corners with two equivalent SRh3S tetrahedra, and an edgeedge with one RhS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rh–S bond distances ranging from 2.30–2.42 Å. In the fourth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–Smore » bond distances ranging from 2.28–2.39 Å. There are four inequivalent S sites. In the first S site, S is bonded to three Rh and one S atom to form distorted SRh3S tetrahedra that share a cornercorner with one RhS6 octahedra, a cornercorner with one RhS5 square pyramid, and corners with twelve SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 79°. The S–S bond length is 2.28 Å. In the second S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra. In the third S site, S is bonded to four Rh atoms to form a mixture of edge and corner-sharing SRh4 tetrahedra. In the fourth S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-29841
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rh3S4; Rh-S
OSTI Identifier:
1204289
DOI:
https://doi.org/10.17188/1204289

Citation Formats

The Materials Project. Materials Data on Rh3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204289.
The Materials Project. Materials Data on Rh3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1204289
The Materials Project. 2020. "Materials Data on Rh3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1204289. https://www.osti.gov/servlets/purl/1204289. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204289,
title = {Materials Data on Rh3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rh3S4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with four equivalent RhS5 square pyramids, corners with two equivalent SRh3S tetrahedra, and edges with three RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.34–2.39 Å. In the second Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with two equivalent RhS5 square pyramids and edges with four equivalent RhS6 octahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Rh–S bond lengths. In the third Rh site, Rh is bonded to five S atoms to form RhS5 square pyramids that share corners with five RhS6 octahedra, corners with two equivalent SRh3S tetrahedra, and an edgeedge with one RhS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rh–S bond distances ranging from 2.30–2.42 Å. In the fourth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.28–2.39 Å. There are four inequivalent S sites. In the first S site, S is bonded to three Rh and one S atom to form distorted SRh3S tetrahedra that share a cornercorner with one RhS6 octahedra, a cornercorner with one RhS5 square pyramid, and corners with twelve SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 79°. The S–S bond length is 2.28 Å. In the second S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra. In the third S site, S is bonded to four Rh atoms to form a mixture of edge and corner-sharing SRh4 tetrahedra. In the fourth S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.},
doi = {10.17188/1204289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}