Materials Data on Y21B7(C7I9)2 by Materials Project
Y21B7(C7I9)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y21B7(C7I9)2 sheet oriented in the (1, 0, 0) direction. there are twenty-one inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) Y–C bond lengths. There are one shorter (3.10 Å) and one longer (3.30 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share an edgeedge with one YC3I3 octahedra and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.67–2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.37 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.37–2.49 Å. There are a spread of Y–I bond distances ranging from 3.16–3.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 3-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.46 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the fifth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I2 trigonal bipyramid, an edgeedge with one YC3I3 octahedra, and edges with two YC4I3 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.16–3.30 Å. In the sixth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.45 Å. There are one shorter (3.14 Å) and one longer (3.28 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC3I3 octahedra, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. There are a spread of Y–C bond distances ranging from 2.42–2.50 Å. There are one shorter (3.09 Å) and one longer (3.13 Å) Y–I bond lengths. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.83 Å. Both Y–I bond lengths are 3.08 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.82 Å. There are a spread of Y–I bond distances ranging from 3.14–3.53 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.91 Å. There are a spread of Y–I bond distances ranging from 3.14–3.49 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.49 Å. There are a spread of Y–I bond distances ranging from 3.21–3.46 Å. In the twelfth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I3 octahedra, an edgeedge with one YC4I3 pentagonal bipyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.35–2.51 Å. There are a spread of Y–I bond distances ranging from 3.12–3.23 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.50 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Y–I bond lengths. In the fourteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Y–C bond lengths. There are one shorter (3.13 Å) and one longer (3.21 Å) Y–I bond lengths. In the fifteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 square pyramid, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. There are a spread of Y–C bond distances ranging from 2.41–2.48 Å. There are one shorter (3.15 Å) and one longer (3.21 Å) Y–I bond lengths. In the sixteenth Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share a cornercorner with one YC3I2 square pyramid, a cornercorner with one YC3I2 trigonal bipyramid, edges with two YC3I3 octahedra, and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.63–2.82 Å. There are a spread of Y–I bond distances ranging from 3.15–3.18 Å. In the seventeenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.25–3.39 Å. In the eighteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 square pyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 trigonal bipyramid, and an edgeedge with one YC3I3 octahedra. There are a spread of Y–C bond distances ranging from 2.36–2.47 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Y–I bond lengths. In the nineteenth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I2 square pyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.38–2.52 Å. There are a spread of Y–I bond distances ranging from 3.13–3.30 Å. In the twentieth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.88 Å. There are a spread of Y–I bond distances ranging from 3.11–3.62 Å. In the twenty-first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.50–2.77 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Y–I bond lengths. There are seven inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the third B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the fifth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the sixth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- and one I1- atom. Both B–C bond lengths are 1.47 Å. The B–I bond length is 3.15 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. Both B–C bond lengths are 1.48 Å. There are fourteen inequivalent C+3.86- sites. In the first C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the third C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the sixth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the seventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eighth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the ninth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the tenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eleventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the twelfth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the thirteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Y3+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Y3+ and one B+1.29+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four 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 3-coordinate 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 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in an L-shaped 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:
- 1283543
- Report Number(s):
- mp-680189
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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