Materials Data on KCa12Si4S2O26F by Materials Project
KCa12Si4S2O26F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.93 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, an edgeedge with one SO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. The Ca–F bond length is 2.40 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO7 pentagonal bipyramids. There is three shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with three equivalent OCa6 octahedra and corners with three equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with three equivalent OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and a faceface with one FCa6 octahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si trigonal pyramids and faces with two equivalent OCa6 octahedra.
- 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:
- 1269745
- Report Number(s):
- mp-557227
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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