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DOE OSTI2020

Materials Data on Rb3AsSe4 by Materials Project

Rb3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent AsSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one AsSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.50–3.95 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 3.44–3.88 Å. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one As5+, and one Se2- atom. The Se–Se bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one As5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one As5+ atom to form edge-sharing SeRb5As octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAsSe2 by Materials Project

RbAsSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted edge-sharing RbSe6 pentagonal pyramids. There are a spread of Rb–Se bond distances ranging from 3.57–3.82 Å. In the second 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 3.51–3.81 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 3.48–3.90 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.51 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Rb1+ and one As3+ atom to form distorted SeRb4As trigonal bipyramids that share corners with two equivalent SeRb4As trigonal bipyramids, corners with three equivalent SeRb2As2 trigonal pyramids, edges with three equivalent SeRb4As trigonal bipyramids, and an edgeedge with one SeRb2As2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted SeRb2As2 trigonal pyramids that share corners with three equivalent SeRb4As trigonal bipyramids, corners with two equivalent SeRb2As2 trigonal pyramids, and an edgeedge with one SeRb4As trigonal bipyramid. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AsSe16 by Materials Project

Rb3AsSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a q6 geometry to twelve equivalent Se+0.50- atoms. All Rb–Se bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Se+0.50- atoms to form RbSe12 cuboctahedra that share edges with six equivalent RbSe12 cuboctahedra and faces with two equivalent AsSe4 tetrahedra. There are six shorter (3.67 Å) and six longer (3.90 Å) Rb–Se bond lengths. As5+ is bonded to four equivalent Se+0.50- atoms to form AsSe4 tetrahedra that share faces with four equivalent RbSe12 cuboctahedra. All As–Se bond lengths are 2.37 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two Rb1+ and three Se+0.50- atoms. There are two shorter (2.42 Å) and one longer (3.28 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one As5+, and three equivalent Se+0.50- atoms.

36 MATERIALS SCIENCE↗