Materials Data on Ba6Mg11F34 by Materials Project
Ba6Mg11F34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with six MgF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two MgF6 octahedra, and faces with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of Ba–F bond distances ranging from 2.67–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.22 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with four MgF6 octahedra, an edgeedge with one MgF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Mg–F bond distances ranging from 1.96–2.08 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with four MgF6 octahedra, an edgeedge with one MgF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Mg–F bond distances ranging from 1.99–2.07 Å. In the third Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with two MgF6 octahedra, an edgeedge with one BaF12 cuboctahedra, and edges with three MgF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mg–F bond distances ranging from 1.96–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four MgF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one MgF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Mg–F bond distances ranging from 1.96–2.03 Å. In the fifth Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four MgF6 octahedra, an edgeedge with one MgF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Mg–F bond distances ranging from 1.97–2.07 Å. In the sixth Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent BaF12 cuboctahedra, corners with four MgF6 octahedra, and edges with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Mg–F bond distances ranging from 1.99–2.03 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Mg2+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two Ba2+ and two Mg2+ atoms. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two Ba2+ and two Mg2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the ninth F1- site, F1- is bonded in a T-shaped geometry to three Mg2+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Mg2+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Mg2+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Mg2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Mg2+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Mg2+ atom to form distorted edge-sharing FBa3Mg tetrahedra. In the sixteenth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Mg2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Ba2+ and two Mg2+ 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:
- 1205283
- Report Number(s):
- mp-30942
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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