DOI: 10.17188/1277467
title: Materials Data on Gd4P6H16O23 by Materials Project

description: Gd4P6H16O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.56 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.51 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.62 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.53 Å. There are six inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H+0.75+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P+3.67+ site, P+3.67+ is bonded in a distorted tetrahedral geometry to one H+0.75+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ is bonded in a distorted tetrahedral geometry to one H+0.75+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the fourth P+3.67+ site, P+3.67+ is bonded to one H+0.75+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P+3.67+ site, P+3.67+ is bonded to one H+0.75+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and an edgeedge with one GdO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.51 Å) and two longer (1.55 Å) P–O bond length. In the sixth P+3.67+ site, P+3.67+ is bonded to one H+0.75+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are sixteen inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the ninth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the tenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the twelfth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one P+3.67+ atom. In the fifteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one P+3.67+, and one H+0.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one P+3.67+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.75+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P+3.67+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P+3.67+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.75+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P+3.67+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P+3.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H+0.75+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P+3.67+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H+0.75+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H+0.75+ atoms.