Materials Data on Na2ZrFeSi2O8F by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1693189· OSTI ID:1693189

Na2ZrFeSi2O8F is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.96 Å. The Na–F bond length is 2.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.06 Å. There are one shorter (2.33 Å) and one longer (2.45 Å) Na–F bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one FeO5F octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with two equivalent ZrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one FeO5F octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. The Fe–F bond length is 2.03 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 two equivalent ZrO6 octahedra, corners with two equivalent FeO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO5F octahedra, corners with three equivalent ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ 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: 1693189
• Report Number(s): mp-1210430
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Na-O-Si-Zr
Na2ZrFeSi2O8F
crystal structure