Materials Data on Ba4Nb2(OF4)3 by Materials Project

Abstract

Ba4Nb2(OF4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Ba–O bond length is 2.90 Å. There are a spread of Ba–F bond distances ranging from 2.64–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.01 Å. There are a spread of Ba–F bond distances ranging from 2.59–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.69 Å) and one longer (3.11 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.59–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 2.81 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.20 Å. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.79 Å) and one longer (1.91 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.99–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.25 Å. In the third Nb5+ site, Nb5+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Nb–O bond length is 1.76 Å. There are a spread of Nb–F bond distances ranging from 2.05–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the eighth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the twelfth F1- site, F1- is bonded to three Ba2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FBa3Nb tetrahedra. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixteenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.