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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3Nb4(O6F)2 by Materials Project

Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two 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 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Nb4(O6F)2 by Materials Project

Ca3Nb4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six NbO6 octahedra. There are two shorter (2.63 Å) and four longer (2.67 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–O bond lengths are 2.00 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. All Nb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NbO6F by Materials Project

Ca2NbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.40 Å) and two longer (2.54 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.30 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.54 Å) and two longer (2.57 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Nb atom. In the second O site, O is bonded in a water-like geometry to two equivalent Ca atoms. In the third O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form distorted OCa2Nb2 trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one FCa4 tetrahedra. F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with two equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one OCa2Nb2 trigonal pyramid.

36 MATERIALS SCIENCE↗