DOI: 10.17188/1699995
title: Materials Data on Rb3Dy7Se12 by Materials Project

description: Rb3Dy7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–3.73 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.41–3.93 Å. There are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Dy–Se bond distances ranging from 2.81–2.98 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Dy–Se bond distances ranging from 2.81–2.97 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–Se bond distances ranging from 2.80–3.00 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–Se bond distances ranging from 2.83–3.02 Å. In the fifth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–Se bond distances ranging from 2.84–2.92 Å. In the sixth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form edge-sharing DySe6 octahedra. There are a spread of Dy–Se bond distances ranging from 2.80–3.01 Å. In the seventh Dy3+ site, Dy3+ is bonded to six Se2- atoms to form edge-sharing DySe6 octahedra. There are a spread of Dy–Se bond distances ranging from 2.83–2.98 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Rb1+ and three Dy3+ atoms to form distorted SeRb2Dy3 square pyramids that share corners with four SeDy5 square pyramids, corners with three SeRbDy4 trigonal bipyramids, edges with three SeDy5 square pyramids, and edges with two equivalent SeRb2Dy3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Dy3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Dy3+ atoms to form distorted SeRbDy4 trigonal bipyramids that share corners with three SeRb2Dy3 square pyramids, corners with three SeRbDy4 trigonal bipyramids, edges with three SeDy5 square pyramids, and edges with two equivalent SeRb2Dy3 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to one Rb1+ and four Dy3+ atoms to form distorted SeRbDy4 trigonal bipyramids that share corners with two equivalent SeRb2Dy3 square pyramids, corners with three SeRbDy4 trigonal bipyramids, and edges with two equivalent SeDy5 square pyramids. In the seventh Se2- site, Se2- is bonded to five Dy3+ atoms to form SeDy5 square pyramids that share corners with two equivalent SeRb2Dy3 square pyramids, corners with two equivalent SeRb2Dy3 trigonal bipyramids, edges with four SeDy5 square pyramids, and edges with three SeRb2Dy3 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to five Dy3+ atoms to form SeDy5 square pyramids that share corners with two equivalent SeRb2Dy3 square pyramids, corners with two equivalent SeRb2Dy3 trigonal bipyramids, edges with three SeDy5 square pyramids, and edges with two equivalent SeRbDy4 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Dy3+ atoms. In the tenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Dy3+ atoms to form distorted SeRb2Dy3 trigonal bipyramids that share corners with four SeDy5 square pyramids, edges with three SeDy5 square pyramids, and edges with four SeRb2Dy3 trigonal bipyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Dy3+ atoms to form distorted SeRb2Dy3 square pyramids that share corners with two equivalent SeRbDy4 trigonal bipyramids, edges with four SeDy5 square pyramids, and an edgeedge with one SeRbDy4 trigonal bipyramid. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Dy3+ atoms.