Materials Data on K4Th(S2O9)2 by Materials Project

Abstract

K4Th(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids and corners with five SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.80 Å. In the fourth K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the fifth K site, K is bonded to seven O atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO7 hexagonal pyramids and corners with two equivalent KO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, a cornercorner with one KO6 pentagonal pyramid, and an edgeedge with one KO7 hexagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Th, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one K and one Th atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one K and one Th atom.