Materials Data on RbGaSnSe4 by Materials Project

Abstract

RbGaSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.08 Å. In the second 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 four GaSe4 tetrahedra, corners with four SnSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, an edgeedge with one GaSe4 tetrahedra, and edges with two SnSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, corners with two equivalent GaSe4 tetrahedra, and corners with two SnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one RbSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, corners with two SnSe4 tetrahedra, and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ga3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Ga3+ atoms.