DOI: 10.17188/1690901
title: Materials Data on Cd3H14S3(NO8)2 by Materials Project

description: Cd3H6S3O16(NH4)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cd3H6S3O16 framework. In the Cd3H6S3O16 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S+0.67+ site, S+0.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+0.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+0.67+ atom.