Materials Data on Sm(BiSe2)2 by Materials Project
Sm(BiSe2)2 is Calaverite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with six BiSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Sm–Se bond distances ranging from 2.94–3.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with three equivalent SmSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Bi–Se bond distances ranging from 2.84–3.28 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with three equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–65°. There are a spread of Bi–Se bond distances ranging from 2.76–3.28 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sm2+ and three Bi3+ atoms to form distorted SeSmBi3 tetrahedra that share corners with three equivalent SeSmBi5 octahedra, corners with five equivalent SeSm2Bi3 square pyramids, corners with two equivalent SeSmBi3 tetrahedra, and edges with three equivalent SeSmBi5 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm2+ and one Bi3+ atom. In the third Se2- site, Se2- is bonded to two equivalent Sm2+ and three equivalent Bi3+ atoms to form distorted SeSm2Bi3 square pyramids that share corners with two equivalent SeSmBi5 octahedra, corners with five equivalent SeSmBi3 tetrahedra, edges with three equivalent SeSmBi5 octahedra, and edges with four equivalent SeSm2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth Se2- site, Se2- is bonded to one Sm2+ and five Bi3+ atoms to form distorted SeSmBi5 octahedra that share corners with two equivalent SeSm2Bi3 square pyramids, corners with three equivalent SeSmBi3 tetrahedra, edges with four equivalent SeSmBi5 octahedra, edges with three equivalent SeSm2Bi3 square pyramids, and edges with three equivalent SeSmBi3 tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1678489
- Report Number(s):
- mp-1209162
- Country of Publication:
- United States
- Language:
- English
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