Materials Data on La5Ti2CuS5O7 by Materials Project
La5Ti2CuS5O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are two shorter (3.01 Å) and three longer (3.03 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.67 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.21 Å. There are two shorter (2.44 Å) and one longer (2.55 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both La–S bond lengths are 3.07 Å. There are a spread of La–O bond distances ranging from 2.34–2.63 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.11 Å. There are a spread of La–O bond distances ranging from 2.48–2.62 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.43 Å. There are one shorter (2.44 Å) and two longer (2.48 Å) La–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.76 Å) Ti–S bond lengths. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+, one Ti4+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent OLa3Ti tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms.