DOE OSTI2020
Nb3Te4O15Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.83–2.26 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are sixteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.25 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.21 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.25 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. The Te–Cl bond length is 3.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.32 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.35 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.26 Å. In the eleventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.28 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.35 Å. In the fourteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.35 Å. In the fifteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.27 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.16 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.35 Å. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifty-fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom.