Li7MnAs4 crystallizes in the tetragonal P-42m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent As(1) atoms. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Li(3)As4 tetrahedra, corners with four equivalent Mn(1)As4 tetrahedra, edges with two equivalent Li(3)As4 tetrahedra, and edges with two equivalent Li(4)As4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Li(3)As4 tetrahedra, corners with four equivalent Li(4)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Mn(1)As4 tetrahedra. In the fourth Li site, Li(4) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with eight equivalent Li(3)As4 tetrahedra, edges with two equivalent Mn(1)As4 tetrahedra, and edges with four equivalent Li(2)As4 tetrahedra. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with eight equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(4)As4 tetrahedra, and edges with four equivalent Li(3)As4 tetrahedra. As(1) is bonded to one Li(1), one Li(4), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing AsLi6Mn hexagonal pyramids.
Li7MnAs4 crystallizes in the tetragonal P-42m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent As(1) atoms. Both Li(1)-As(1) bond lengths are 2.46 Å. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Li(3)As4 tetrahedra, corners with four equivalent Mn(1)As4 tetrahedra, edges with two equivalent Li(3)As4 tetrahedra, and edges with two equivalent Li(4)As4 tetrahedra. All Li(2)-As(1) bond lengths are 2.75 Å. In the third Li site, Li(3) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Li(3)As4 tetrahedra, corners with four equivalent Li(4)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with two equivalent Mn(1)As4 tetrahedra. All Li(3)-As(1) bond lengths are 2.59 Å. In the fourth Li site, Li(4) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with eight equivalent Li(3)As4 tetrahedra, edges with two equivalent Mn(1)As4 tetrahedra, and edges with four equivalent Li(2)As4 tetrahedra. All Li(4)-As(1) bond lengths are 2.52 Å. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with eight equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(4)As4 tetrahedra, and edges with four equivalent Li(3)As4 tetrahedra. All Mn(1)-As(1) bond lengths are 2.34 Å. As(1) is bonded to one Li(1), one Li(4), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing AsLi6Mn hexagonal pyramids.