DOI: 10.17188/1681818
title: Materials Data on Sr10Sb16H6Se7O30 by Materials Project

description: Sr10Sb16H2Se7O30(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one Sr10Sb16H2Se7O30 framework. In the Sr10Sb16H2Se7O30 framework, there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to one Se2- and five O2- atoms. The Sr–Se bond length is 3.27 Å. There are a spread of Sr–O bond distances ranging from 2.47–2.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Se2- and seven O2- atoms. The Sr–Se bond length is 3.39 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to one Se2- and five O2- atoms. The Sr–Se bond length is 3.13 Å. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.62 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.67 Å. In the fourth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.66 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.10 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.06 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to one Se2- and three O2- atoms. The Sb–Se bond length is 3.32 Å. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two Se2- and two O2- atoms. There are one shorter (2.65 Å) and one longer (3.07 Å) Sb–Se bond lengths. There are one shorter (2.04 Å) and one longer (2.16 Å) Sb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sr2+, three Sb3+, and two O2- atoms. There are one shorter (3.25 Å) and one longer (3.40 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Sr2+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Sb3+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb3+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two Sb3+ atoms to form distorted OSr2Sb2 trigonal pyramids that share a cornercorner with one OSr3SbSe tetrahedra, an edgeedge with one OSr3Sb tetrahedra, and an edgeedge with one OSr3Sb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sr2+ and one Sb3+ atom to form distorted OSr3Sb trigonal pyramids that share a cornercorner with one OSr3SbSe tetrahedra, an edgeedge with one OSr3Sb tetrahedra, and an edgeedge with one OSr2Sb2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Sb3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+, one Sb3+, and one Se2- atom to form distorted OSr3SbSe tetrahedra that share corners with two OSr2Sb2 trigonal pyramids and an edgeedge with one OSr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one Sb3+ atom to form distorted OSr3Sb tetrahedra that share an edgeedge with one OSr3SbSe tetrahedra and edges with two OSr3Sb trigonal pyramids.