Materials Data on K3Na4Si3BF22 by Materials Project
K3Na4BSi3F22 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–3.18 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with two equivalent KF12 cuboctahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent SiF6 octahedra, an edgeedge with one BF4 tetrahedra, and faces with two equivalent SiF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.49 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with five SiF6 octahedra, a cornercorner with one BF4 tetrahedra, and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Na–F bond distances ranging from 2.25–2.39 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with two equivalent NaF6 octahedra and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with three equivalent NaF6 octahedra and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent NaF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–F bond distances ranging from 1.68–1.73 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three K1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Si4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Si4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one B3+ 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:
- 1276840
- Report Number(s):
- mp-581403
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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