DOI: 10.17188/1718786
title: Materials Data on LiCu2BP2(HO5)2 by Materials Project

description: LiCu2BP2(HO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, an edgeedge with one CuO5 square pyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with five PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, corners with three PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. 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 a cornercorner with one CuO5 square pyramid, a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. 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 trigonal non-coplanar geometry to one Cu2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one B3+, and one H1+ atom.