Materials Data on YAgSe2 by Materials Project
YAgSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Y–Se bond distances ranging from 2.86–2.88 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Y–Se bond distances ranging from 2.86–2.88 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ag–Se bond distances ranging from 2.85–3.21 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–Se bond distances ranging from 2.86–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.
- 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:
- 1282991
- Report Number(s):
- mp-676284
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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