DOI: 10.17188/1686515
title: Materials Data on P3RuW2O15 by Materials Project

description: W2RuP3O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of W–O bond distances ranging from 1.79–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of W–O bond distances ranging from 1.80–2.10 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ru–O bond distances ranging from 1.95–2.03 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ru–O bond distances ranging from 1.96–2.01 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–28°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom.