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DOE OSTI2020

Materials Data on NaYbCO3F2 by Materials Project

NaYb(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 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2YbC2O6F by Materials Project

Na2Yb(CO3)2F crystallizes in the monoclinic C2/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 O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.29 Å. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) Yb–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. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7YbC4(O3F)4 by Materials Project

Na7YbC4(O3F)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.50–2.71 Å. There are one shorter (2.25 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are one shorter (2.22 Å) and one longer (2.35 Å) Na–F bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Na–F bond lengths. In the fifth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Na–F bond lengths. In the sixth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Na–F bond lengths. In the seventh Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. Both Na–F bond lengths are 2.26 Å. Yb is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Yb–F bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Yb, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Yb, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Yb, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Yb, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the third F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YbC2(O3F)2 by Materials Project

Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second 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 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third 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 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. 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 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In the fifth 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 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth 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 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four 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 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, 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 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗