LiSr2CuO2Br crystallizes in the trigonal R3m space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(2) and three equivalent Br(1) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Br(1) atoms. Cu(1) is bonded in a distorted linear geometry to three equivalent Li(1), one O(1), and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Sr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to three equivalent Sr(1) and one Cu(1) atom to form OSr3Cu tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with six equivalent O(2)Sr3Cu tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 34°. Br(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form distorted BrSr6 octahedra that share corners with three equivalent O(2)Sr3Cu tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with three equivalent O(2)Sr3Cu tetrahedra.
LiSr2CuO2Br crystallizes in the trigonal R3m space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent O(1) atoms. All Li(1)-Cu(1) bond lengths are 2.52 Å. All Li(1)-O(1) bond lengths are 2.58 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(2) and three equivalent Br(1) atoms. All Sr(1)-O(2) bond lengths are 2.41 Å. All Sr(1)-Br(1) bond lengths are 3.44 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Br(1) atoms. All Sr(2)-O(1) bond lengths are 2.53 Å. All Sr(2)-Br(1) bond lengths are 3.19 Å. Cu(1) is bonded in a distorted linear geometry to three equivalent Li(1), one O(1), and one O(2) atom. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Sr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to three equivalent Sr(1) and one Cu(1) atom to form OSr3Cu tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with six equivalent O(2)Sr3Cu tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 34°. Br(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form distorted BrSr6 octahedra that share corners with three equivalent O(2)Sr3Cu tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with three equivalent O(2)Sr3Cu tetrahedra.