Materials Data on Y5C2I9 by Materials Project
Y5C2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, an edgeedge with one YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Y–C bond length is 2.25 Å. There are a spread of Y–I bond distances ranging from 2.98–3.37 Å. In the second Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share corners with two YCI5 octahedra, edges with two YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are one shorter (2.49 Å) and one longer (2.58 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 2.93–3.55 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four C3- and four I1- atoms. There are a spread of Y–C bond distances ranging from 2.56–2.73 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the fourth Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, an edgeedge with one YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Y–C bond length is 2.24 Å. There are a spread of Y–I bond distances ranging from 2.98–3.40 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 2.93–3.59 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ 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 Y3+ 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 Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ 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:
- 1203826
- Report Number(s):
- mp-29426
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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