Materials Data on CsNa2H4Cl3O2 by Materials Project

Abstract

CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.