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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to two O and two F atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Na–O bond lengths. There are one shorter (2.26 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.55 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.84 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.41 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.77 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.34 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ca atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form distorted corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗