DOI: 10.17188/1268709
title: Materials Data on La5Ti2AgS5O7 by Materials Project

description: La5Ti2AgS5O7 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 3-coordinate geometry to two equivalent S2- and three O2- atoms. Both La–S bond lengths are 2.91 Å. There are one shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. 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 3.06–3.10 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) La–O bond lengths. In the third 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 2.94–3.07 Å. There are a spread of La–O bond distances ranging from 2.48–2.64 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both La–S bond lengths are 3.08 Å. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the fifth 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 3.02–3.08 Å. There are a spread of La–O bond distances ranging from 2.52–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.72 Å) Ti–S bond lengths. There is one shorter (1.88 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share corners with two equivalent TiSO5 trigonal bipyramids and a cornercorner with one AgS4 trigonal pyramid. The Ti–S bond length is 2.90 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.01 Å. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one TiSO5 trigonal bipyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.49–2.65 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four La3+, one Ti4+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.