Materials Data on Na2Sn2C3(O2F)3 by Materials Project

Abstract

Na2Sn2C3(O2F)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and four F1- atoms to form edge-sharing NaOF4 trigonal bipyramids. The Na–O bond length is 2.45 Å. There are a spread of Na–F bond distances ranging from 2.23–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.82 Å. There are a spread of Na–F bond distances ranging from 2.30–2.83 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.25–2.47 Å. The Sn–F bond length is 2.10 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.27 Å) and one longer (2.51 Å) Sn–O bond lengths. There are one shorter (2.10 Å) and one longer (2.15 Å) Sn–F bond lengths. There are three inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+1.67+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sn4+ atom.