Materials Data on Sm2(CuAs)3 by Materials Project
Sm2(CuAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sm–As bond distances ranging from 2.98–3.11 Å. In the second Sm3+ site, Sm3+ is bonded to six As3- atoms to form SmAs6 octahedra that share corners with nine CuAs4 tetrahedra, edges with four equivalent SmAs6 octahedra, edges with four CuAs4 tetrahedra, and a faceface with one CuAs4 tetrahedra. There are a spread of Sm–As bond distances ranging from 2.90–3.01 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share a cornercorner with one SmAs6 octahedra, corners with twelve CuAs4 tetrahedra, edges with two equivalent SmAs6 octahedra, and edges with three CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–As bond distances ranging from 2.48–2.55 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent SmAs6 octahedra, corners with eight CuAs4 tetrahedra, edges with two equivalent SmAs6 octahedra, and edges with three CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Cu–As bond distances ranging from 2.47–2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with five equivalent SmAs6 octahedra, corners with eight CuAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and a faceface with one SmAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Cu–As bond distances ranging from 2.45–2.51 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Sm3+ and six Cu1+ atoms. In the third As3- site, As3- is bonded to five Sm3+ and two Cu1+ atoms to form distorted edge-sharing AsSm5Cu2 pentagonal bipyramids.
- 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:
- 1316227
- Report Number(s):
- mp-980066
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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