Materials Data on Zn2Sn9O13 by Materials Project
Zn2Sn9O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn2Sn9O13 sheet oriented in the (0, 1, -1) direction. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three SnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.48 Å. There are five inequivalent Sn+2.44+ sites. In the first Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and edges with two equivalent SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn+2.44+ site, Sn+2.44+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Sn–O bond lengths. In the third Sn+2.44+ site, Sn+2.44+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.18 Å. In the fourth Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 Å. In the fifth Sn+2.44+ site, Sn+2.44+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) Sn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sn+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sn+2.44+ atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn+2.44+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn+2.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.44+ 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:
- 1320066
- Report Number(s):
- mvc-2048
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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