Materials Data on Y2CuH5S2O12F by Materials Project
Y2CuH5S2O12F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.16–2.69 Å. The Y–F bond length is 2.27 Å. In the second Y3+ site, Y3+ is bonded to five O2- and one F1- atom to form distorted YO5F pentagonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.19–2.44 Å. The Y–F bond length is 2.18 Å. Cu2+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.61 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.36 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent YO5F pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one YO5F pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a 2-coordinate geometry to two Y3+ atoms.