Materials Data on Nb20(O13F7)3 by Materials Project

Abstract

Nb20(O13F7)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eleven inequivalent Nb+4.95+ sites. In the first Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and two longer (2.07 Å) Nb–O bond lengths. Both Nb–F bond lengths are 2.04 Å. In the second Nb+4.95+ site, Nb+4.95+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is one shorter (1.79 Å) and two longer (1.96 Å) Nb–O bond length. There are two shorter (2.08 Å) and one longer (2.18 Å) Nb–F bond lengths. In the third Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the fourth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.80–2.20 Å. Both Nb–F bond lengths are 2.08 Å. In the fifth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.79–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the sixth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.80–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the seventh Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–F bond lengths are 2.08 Å. In the eighth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–F bond lengths are 2.07 Å. In the ninth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.84–2.19 Å. Both Nb–F bond lengths are 2.07 Å. In the tenth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. Both Nb–F bond lengths are 2.07 Å. In the eleventh Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.02 Å) Nb–O bond length. Both Nb–F bond lengths are 2.07 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.95+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.95+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb+4.95+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb+4.95+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+4.95+ atoms. The F–Nb bond length is 2.18 Å. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two Nb+4.95+ atoms.