DOI: 10.17188/1749187
title: Materials Data on Rb4HfS4O17 by Materials Project

description: Rb4HfS4O17 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.47 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.09 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.52 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.22 Å. Hf is bonded to seven O atoms to form HfO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.20 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 corners with two equivalent HfO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Hf, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Rb, one Hf, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventeenth O site, O is bonded in a water-like geometry to two Rb atoms.