Materials Data on Ba2Zn7F18 by Materials Project
Ba2Zn7F18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with seven ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, edges with five ZnF6 octahedra, a faceface with one BaF12 cuboctahedra, and faces with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Ba–F bond distances ranging from 2.77–3.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with six ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with four ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zn–F bond distances ranging from 1.99–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.18 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ 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:
- 1266259
- Report Number(s):
- mp-541827
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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