Materials Data on V2Zn3(P2O9)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318453· OSTI ID:1318453

V2Zn3(P2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.33 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.91–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1318453
• Report Number(s): mvc-12133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-V-Zn
V2Zn3(P2O9)2
crystal structure