Materials Data on K3Nd3Br10 by Materials Project

Abstract

K3Nd3Br10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.87 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.30–3.48 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.03–3.46 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the second Br1- site, Br1- is bonded to one K1+ and three Nd+2.33+ atoms to form distorted BrKNd3 tetrahedra that share a cornercorner with one BrK3Nd2 square pyramid, corners with two equivalent BrK2Nd2 tetrahedra, corners with five BrK3Nd2 trigonal bipyramids, an edgeedge with one BrK3Nd2 square pyramid, edges with two BrK3Nd2 trigonal bipyramids, and an edgeedge with one BrK2Nd2 trigonal pyramid. In the third Br1- site, Br1- is bonded to two K1+ and two Nd+2.33+ atoms to form distorted BrK2Nd2 tetrahedra that share a cornercorner with one BrK3Nd2 square pyramid, corners with two equivalent BrKNd3 tetrahedra, corners with five BrK3Nd2 trigonal bipyramids, corners with four equivalent BrK2Nd2 trigonal pyramids, an edgeedge with one BrK3Nd2 square pyramid, and edges with two BrK3Nd2 trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to two K1+ and two Nd+2.33+ atoms to form distorted BrK2Nd2 trigonal pyramids that share corners with three equivalent BrK3Nd2 square pyramids, corners with four equivalent BrK2Nd2 tetrahedra, corners with three BrK3Nd2 trigonal bipyramids, an edgeedge with one BrKNd3 tetrahedra, and edges with three BrK3Nd2 trigonal bipyramids. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 square pyramids that share corners with two BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, corners with three equivalent BrK2Nd2 trigonal pyramids, edges with two BrKNd3 tetrahedra, edges with three BrK3Nd2 trigonal bipyramids, and a faceface with one BrK3Nd2 trigonal bipyramid. In the eighth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with six BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, edges with two equivalent BrK3Nd2 square pyramids, an edgeedge with one BrK3Nd2 trigonal bipyramid, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 trigonal bipyramid. In the ninth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with four equivalent BrK3Nd2 square pyramids, corners with two BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, edges with two BrKNd3 tetrahedra, an edgeedge with one BrK3Nd2 trigonal bipyramid, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 trigonal bipyramid. In the tenth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with two BrKNd3 tetrahedra, corners with eight BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, an edgeedge with one BrK3Nd2 square pyramid, edges with two BrKNd3 tetrahedra, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 square pyramid.