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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
K2NdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.46 Å. Nd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.79–2.87 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Nd3+ atom to form distorted ClK4Nd trigonal bipyramids that share corners with four equivalent ClK2Nd2 tetrahedra, corners with eight ClK4Nd trigonal bipyramids, edges with four equivalent ClK2Nd2 tetrahedra, an edgeedge with one ClK4Nd trigonal bipyramid, and a faceface with one ClK4Nd trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Nd3+ atom to form distorted ClK4Nd trigonal bipyramids that share corners with eight equivalent ClK2Nd2 tetrahedra, corners with four equivalent ClK4Nd trigonal bipyramids, edges with two equivalent ClK2Nd2 tetrahedra, edges with three ClK4Nd trigonal bipyramids, and a faceface with one ClK4Nd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form distorted ClK2Nd2 tetrahedra that share corners with six equivalent ClK2Nd2 tetrahedra, corners with six ClK4Nd trigonal bipyramids, an edgeedge with one ClK2Nd2 tetrahedra, and edges with three ClK4Nd trigonal bipyramids.