Materials Data on NaCa3AlFe3(SiO3)8 by Materials Project

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

DOI:https://doi.org/10.17188/1715729· OSTI ID:1715729

NaCa3Fe3Al(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.22 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. There are four 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 AlO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe2+, and one Si4+ 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: 1715729
• Report Number(s): mp-1221133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-Fe-Na-O-Si
NaCa3AlFe3(SiO3)8
crystal structure