DOI: 10.17188/1283591
title: Materials Data on La6Ti3Se9O5 by Materials Project

description: La6Ti3O5Se9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to seven Se2- and one O2- atom. There are a spread of La–Se bond distances ranging from 3.06–3.23 Å. The La–O bond length is 2.70 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.21 Å. There are two shorter (2.37 Å) and one longer (2.54 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.21 Å. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the fourth La3+ site, La3+ is bonded to seven Se2- atoms to form distorted edge-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.97–3.18 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.14–3.19 Å. There are a spread of La–O bond distances ranging from 2.42–2.57 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to two Se2- and five O2- atoms. There are one shorter (3.16 Å) and one longer (3.19 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.67 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to seven Se2- and one O2- atom. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. The La–O bond length is 2.68 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.15–3.19 Å. There are a spread of La–O bond distances ranging from 2.43–2.57 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to two Se2- and five O2- atoms. There are one shorter (3.15 Å) and one longer (3.20 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.46 Å. There are a spread of La–O bond distances ranging from 2.42–2.57 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to four Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.46 Å. There are a spread of La–O bond distances ranging from 2.42–2.58 Å. In the twelfth La3+ site, La3+ is bonded to seven Se2- atoms to form distorted edge-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.98–3.19 Å. There are six inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to four Se2- and two O2- atoms to form distorted edge-sharing TiSe4O2 octahedra. There are a spread of Ti–Se bond distances ranging from 2.67–2.72 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Ti–O bond length. In the second Ti+3.33+ site, Ti+3.33+ 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 2.62–2.73 Å. The Ti–O bond length is 1.82 Å. In the third Ti+3.33+ site, Ti+3.33+ 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 2.63–2.73 Å. The Ti–O bond length is 1.80 Å. In the fourth Ti+3.33+ site, Ti+3.33+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are one shorter (2.71 Å) and three longer (2.73 Å) Ti–Se bond lengths. There is one shorter (1.93 Å) and one longer (1.94 Å) Ti–O bond length. In the fifth Ti+3.33+ site, Ti+3.33+ is bonded to four Se2- and two O2- atoms to form distorted edge-sharing TiSe4O2 octahedra. There are a spread of Ti–Se bond distances ranging from 2.68–2.71 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Ti–O bond length. In the sixth Ti+3.33+ site, Ti+3.33+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Ti–Se bond distances ranging from 2.70–2.73 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Ti–O bond length. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ti+3.33+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ti+3.33+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti+3.33+ atoms. In the sixth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share corners with four OLa3Ti tetrahedra, edges with two equivalent SeLa5 square pyramids, and an edgeedge with one OLa3Ti tetrahedra. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Ti+3.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti+3.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti+3.33+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.33+ atoms. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share corners with four OLa3Ti tetrahedra, edges with two equivalent SeLa5 square pyramids, and an edgeedge with one OLa3Ti tetrahedra. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti+3.33+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.33+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Ti+3.33+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent SeLa5 square pyramids, corners with three OLa3Ti tetrahedra, an edgeedge with one SeLa5 square pyramid, and edges with two equivalent OLa3Ti tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent SeLa5 square pyramids, corners with three OLa3Ti tetrahedra, and edges with two equivalent OLa3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.33+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent SeLa5 square pyramids, corners with three OLa3Ti tetrahedra, an edgeedge with one SeLa5 square pyramid, and edges with two equivalent OLa3Ti tetrahedra. In the eighth O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three La3+ and one Ti+3.33+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent SeLa5 square pyramids, corners with three OLa3Ti tetrahedra, and edges with two equivalent OLa3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.33+ atom.