Materials Data on Li14Cu9(P2O7)8 by Materials Project

Abstract

Li14Cu9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the third Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the fourth Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fifth Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.31 Å. In the seventh Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two P atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Cu, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the nineteenth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-fourth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom.