Materials Data on Cu5Si(SbO6)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280059· OSTI ID:1280059

Cu5Sb2O8SiO4 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are seven inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two SbO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.35 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Cu–O bond distances ranging from 2.01–2.34 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cu–O bond distances ranging from 2.04–2.41 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cu–O bond distances ranging from 1.90–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SbO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are three 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 CuO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three CuO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to three Cu2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OCu3Sb tetrahedra. In the fifth O2- site, O2- is bonded to three Cu2+ and one Sb5+ atom to form a mixture of corner and edge-sharing OCu3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to three Cu2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OCu3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Si4+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Cu2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OCu3Sb tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Si4+, and one Sb5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280059
• Report Number(s): mp-641710
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-Sb-Si
Cu5Si(SbO6)2
crystal structure