Materials Data on Al13Si5H14Cl(O17F2)2 by Materials Project
(Al13Si5H14(O17F2)2)2Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one Al13Si5H14(O17F2)2 framework. In the Al13Si5H14(O17F2)2 framework, there are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. The Al–F bond length is 1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Al–O bond distances ranging from 1.81–2.00 Å. In the third Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Al–O bond distances ranging from 1.78–2.05 Å. The Al–F bond length is 1.93 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. There is one shorter (1.88 Å) and one longer (1.91 Å) Al–F bond length. In the fifth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. The Al–F bond length is 1.93 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Al–O bond distances ranging from 1.75–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–O bond distances ranging from 1.83–1.95 Å. The Al–F bond length is 1.87 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the ninth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. The Al–F bond length is 1.81 Å. In the tenth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. The Al–F bond length is 1.84 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Al–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. The
- 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:
- 1263529
- Report Number(s):
- mp-534982
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on KNaAl6Si6(HO6)4 by Materials Project
Materials Data on KNaAl6Si6(HO6)4 by Materials Project