Materials Data on Tl2NiH12(SeO7)2 by Materials Project

Abstract

NiTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.18 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.