Materials Data on Rh9Se20 by Materials Project
Rh9Se20 is pyrite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty inequivalent Rh+3.78+ sites. In the first Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the third Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are five shorter (2.53 Å) and one longer (2.54 Å) Rh–Se bond lengths. In the fifth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the sixth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the seventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.50–2.57 Å. In the eighth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the ninth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the tenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the eleventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the twelfth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the thirteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the fifteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.56 Å. In the sixteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the seventeenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the eighteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the nineteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the twentieth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. There are forty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.48 Å. In the third Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.46 Å. In the fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.45 Å. In the seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.50 Å. In the ninth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the tenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eleventh Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Se–Se bond length is 2.48 Å. In the twelfth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the fourteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra. The corner-sharing octahedral tilt angles are 79°. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-first Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the twenty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.57 Å. In the twenty-fifth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-seventh Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirtieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the thirty-second Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the fortieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- 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:
- 1284003
- Report Number(s):
- mp-684800
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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