Materials Data on CsSi2SbO7 by Materials Project

Abstract

CsSi2SbO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Si–O bond lengths are 1.63 Å. 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 SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. 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 distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom.