Materials Data on VZn6P3O16 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696281· OSTI ID:1696281

VZn6P3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two ZnO4 tetrahedra, and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two ZnO4 tetrahedra, and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.05 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two PO4 tetrahedra, and corners with three ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three ZnO4 tetrahedra, and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three ZnO4 tetrahedra, and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 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 corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two 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: 1696281
• Report Number(s): mp-1216343
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-V-Zn
VZn6P3O16
crystal structure