Materials Data on Cs2Na4Cu2Si12H4O31 by Materials Project

Abstract

Cs2Na4Cu2Si12H4O31 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.51 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.69 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.76 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.