Materials Data on LiNiPO4F by Materials Project

Abstract

LiNiPO4F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. There are one shorter (1.95 Å) and one longer (2.51 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent NiO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. The Li–F bond length is 1.89 Å. In the third Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent NiO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.00–2.46 Å. The Li–F bond length is 1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are one shorter (1.94 Å) and one longer (2.54 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. There are one shorter (2.42 Å) and one longer (2.76 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.44 Å. The Li–F bond length is 1.90 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.68 Å. There are one shorter (1.88 Å) and one longer (2.41 Å) Li–F bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent NiO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. Both Ni–F bond lengths are 2.04 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Ni–F bond lengths. In the third Ni3+ site, Ni3+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent NiO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–F bond lengths. In the fourth Ni3+ site, Ni3+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) Ni–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There is one shorter (1.54 Å) and three longer (1.55 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 four NiO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Ni3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ni3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ni3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ni3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ni3+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent Ni3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ni3+ atoms. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Ni3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ni3+ atoms.