Materials Data on RbSm2Ag3Se5 by Materials Project
RbSm2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.75 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one SmSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent SmSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–Se bond distances ranging from 2.93–3.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent SmSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent SmSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–61°. There are a spread of Ag–Se bond distances ranging from 2.69–2.78 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.75 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+, three equivalent Sm3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeRbSm3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Ag1+ atoms.
- 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:
- 1193360
- Report Number(s):
- mp-18710
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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