Materials Data on Li2Cu2P4O13 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291473· OSTI ID:1291473

Li2Cu2P4O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.32 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with six equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.71 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1291473
• Report Number(s): mp-759704
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-P
Li2Cu2P4O13
crystal structure