Materials Data on Mg(ScSe2)2 by Materials Project

Mg(ScSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five Se2- atoms to form ScSe5 trigonal bipyramids that share corners with four equivalent ScSe6 pentagonal pyramids, corners with two equivalent ScSe5 trigonal bipyramids, and a faceface with one ScSe6 pentagonal pyramid. There are a spread of Sc–Se bond distances ranging from 2.55–2.73 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form distorted ScSe6 pentagonal pyramids that share corners with four equivalent ScSe5 trigonal bipyramids, edges with two equivalent ScSe6 pentagonal pyramids, and a faceface with one ScSe5 trigonal bipyramid. There are a spread of Sc–Se bond distances ranging from 2.64–2.86 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sc3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Sc3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms.