Materials Data on Mo(PO4)2 by Materials Project
MoO2(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.22 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.30 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.23 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom.