Materials Data on NaMgAl3Si8(HO6)4 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720646· OSTI ID:1720646

NaMgAl3Si8(HO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.03 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. 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 non-coplanar geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees 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 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1720646
• Report Number(s): mp-1094103
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-Mg-Na-O-Si
NaMgAl3Si8(HO6)4
crystal structure