Materials Data on NbSb3O8 by Materials Project

Abstract

NbSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. There are twelve inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.61 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fifth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.60 Å. In the seventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.62 Å. In the eighth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the ninth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the tenth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the eleventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.63 Å. In the twelfth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Sb+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+3.67+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.