Materials Data on Na7YbC4(O3F)4 by Materials Project

Abstract

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.