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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaYCO3F2 by Materials Project

NaY(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.49 Å. There are two shorter (2.25 Å) and two longer (2.38 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2YC(OF)3 by Materials Project

Na2Y(CO3)F3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.31 Å) and one longer (2.50 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.22–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted edge-sharing NaO4F2 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.33 Å) and one longer (2.46 Å) Na–F bond lengths. Y3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.51 Å. There are a spread of Y–F bond distances ranging from 2.32–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YC2(O3F)2 by Materials Project

Na3Y(CO3)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. There are one shorter (2.37 Å) and one longer (2.44 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. There are one shorter (2.27 Å) and one longer (2.36 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Y–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra.

36 MATERIALS SCIENCE↗