Materials Data on Rb3Yb7Se12 by Materials Project

Abstract

Rb3Yb7Se12 is Orthorhombic Perovskite-like structured and 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 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.97 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 3.52–4.17 Å. In the third Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with four YbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.41–3.90 Å. There are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.81–2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.80–3.47 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.41 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.77–3.47 Å. In the fifth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.82–3.06 Å. In the sixth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.88–3.52 Å. In the seventh Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.86–3.44 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Yb3+ atoms to form distorted SeRb2Yb3 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra and edges with two equivalent SeRb2Yb3 square pyramids. The corner-sharing octahedral tilt angles are 72°. In the third Se2- site, Se2- is bonded to one Rb1+ and five Yb3+ atoms to form distorted SeRbYb5 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra, an edgeedge with one SeRb3Yb3 octahedra, and edges with two equivalent SeRbYb5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+ and five Yb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the eighth Se2- site, Se2- is bonded to three Rb1+ and three Yb3+ atoms to form distorted SeRb3Yb3 octahedra that share corners with four SeRb2Yb3 square pyramids, edges with two equivalent SeRb3Yb3 octahedra, and an edgeedge with one SeRbYb5 square pyramid. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.53 Å. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, four Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.52 Å. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms.