Materials Data on Dy5C2I9 by Materials Project
Dy5C2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.38 Å. In the second Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.62 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four C3- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.72 Å. There are a spread of Dy–I bond distances ranging from 3.13–3.57 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share corners with two DyCI5 octahedra, edges with two DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are one shorter (2.48 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.55 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ 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:
- 1275812
- Report Number(s):
- mp-570607
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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