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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZrF6 by Materials Project

Na2ZrF6 is Baddeleyite-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 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.70 Å. Zr4+ is bonded to seven F1- atoms to form distorted edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.04–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2F13 by Materials Project

Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Zr6F31 by Materials Project

Na7Zr6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.48 Å) and three longer (2.52 Å) Na–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the ninth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form distorted FNa3Zr tetrahedra that share corners with ten FNa2Zr2 tetrahedra and edges with five FNa3Zr tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ZrF7 by Materials Project

Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2F13 by Materials Project

Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent NaF6 pentagonal pyramids. There are a spread of Na–F bond distances ranging from 2.33–2.40 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.54 Å. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share a cornercorner with one ZrF7 pentagonal bipyramid, corners with four equivalent NaF6 pentagonal pyramids, and an edgeedge with one NaF6 pentagonal pyramid. There are a spread of Zr–F bond distances ranging from 2.08–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing FNa3Zr tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ZrF8 by Materials Project

Na3ZrF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. F is bonded to three Na and one Zr atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.

36 MATERIALS SCIENCE↗