Materials Data on Li4Fe2Ni3Te(PO4)6 by Materials Project

Abstract

Li4Fe2Ni3Te(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Li–O bond distances ranging from 2.08–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Li–O bond distances ranging from 2.06–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO5 square pyramids, corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one TeO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, edges with three LiO5 square pyramids, and faces with two NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and faces with three LiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 pentagonal pyramids that share corners with six PO4 tetrahedra, edges with three LiO5 square pyramids, and a faceface with one FeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.13–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Fe2+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLiFeNiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.