DOI: 10.17188/1740323
title: Materials Data on NaCu5Sb2As6(H9O17)2 by Materials Project

description: NaCu5Sb2As6(H9O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AsO4 tetrahedra. All Na–O bond lengths are 2.40 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.08 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two CuO6 octahedra, and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are nine 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.80+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.80+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.80+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.80+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Cu+1.80+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.80+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.80+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.80+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.