Materials Data on Cs3Zr7BCl20 by Materials Project
Cs3Zr7Cl20B crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six boron molecules and one Cs3Zr7Cl20 framework. In the Cs3Zr7Cl20 framework, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with six equivalent ZrCl5 square pyramids, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent ZrCl5 square pyramids, edges with two equivalent ZrCl5 trigonal bipyramids, and faces with two equivalent ZrCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.62–4.07 Å. There are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five Cl1- atoms to form ZrCl5 square pyramids that share corners with three equivalent CsCl12 cuboctahedra, corners with five equivalent ZrCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. There are a spread of Zr–Cl bond distances ranging from 2.56–2.81 Å. In the second Zr2+ site, Zr2+ is bonded to five Cl1- atoms to form ZrCl5 trigonal bipyramids that share edges with six equivalent CsCl12 cuboctahedra. There are three shorter (2.39 Å) and two longer (2.47 Å) Zr–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zr2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Zr2+ atom.
- 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:
- 1274041
- Report Number(s):
- mp-567781
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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