Materials Data on Zn2Mo2O5 by Materials Project

Abstract

Mo2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the second Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the fourth Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra.