DOI: 10.17188/1728149
title: Materials Data on RbNa3Fe7(PO4)6 by Materials Project

description: RbNa3Fe7(PO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to fourteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.64 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–75°. There are a spread of Fe–O bond distances ranging from 2.09–2.19 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.05–2.63 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 2.09–2.50 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Na1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONa2FeP tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom.