Materials Data on Sm7Ti4(Se2O)6 by Materials Project

Abstract

Sm7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sm+2.86+ sites. In the first Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.13 Å. There are two shorter (2.38 Å) and one longer (2.51 Å) Sm–O bond lengths. In the second Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.05 Å) and two longer (3.14 Å) Sm–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.39 Å) Sm–O bond lengths. In the third Sm+2.86+ site, Sm+2.86+ is bonded in a 9-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.19 Å. There are two shorter (2.45 Å) and one longer (2.59 Å) Sm–O bond lengths. In the fourth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.15–3.24 Å. There are two shorter (2.35 Å) and one longer (2.41 Å) Sm–O bond lengths. In the fifth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.35 Å. There are two shorter (2.42 Å) and one longer (2.47 Å) Sm–O bond lengths. In the sixth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.24 Å. There are two shorter (2.35 Å) and one longer (2.42 Å) Sm–O bond lengths. In the seventh Sm+2.86+ site, Sm+2.86+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.89–3.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing TiSe5O octahedra. There are a spread of Ti–Se bond distances ranging from 2.44–2.66 Å. The Ti–O bond length is 1.97 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.56–2.72 Å. The Ti–O bond length is 1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Ti–Se bond lengths. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm+2.86+ and two equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm+2.86+ and two equivalent Ti4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm+2.86+ and one Ti4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.86+ and one Ti4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.86+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sm+2.86+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the second O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of corner and edge-sharing OSm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra.