Materials Data on K2CdH4(SeO5)2 by Materials Project

Abstract

K2CdH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.15 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.35 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Cd2+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cd2+, and one Se6+ atom.