Materials Data on Zn2Mo(WO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1719524· OSTI ID:1719524

MoZn2(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of W–O bond distances ranging from 1.91–2.11 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of W–O bond distances ranging from 2.04–2.17 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 2.04–2.16 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of W–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, edges with two equivalent WO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 1.97–2.18 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, edges with two equivalent WO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mo–O bond distances ranging from 2.14–2.20 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one WO6 octahedra, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zn–O bond distances ranging from 2.09–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two MoO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with seven WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with four MoO6 octahedra, and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W3+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three W3+ atoms. In the third O2- site, O2- is bonded to one W3+, one Mo6+, and two Zn2+ atoms to form distorted OZn2MoW tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the fourth O2- site, O2- is bonded to one W3+, one Mo6+, and two Zn2+ atoms to form distorted OZn2MoW tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the fifth O2- site, O2- is bonded to two Mo6+ and two Zn2+ atoms to form distorted OZn2Mo2 tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the sixth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one W3+, two Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with three OZn2MoW tetrahedra and edges with three OZn2W2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W3+, one Mo6+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W3+, one Mo6+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Zn2+ 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: 1719524
• Report Number(s): mp-1215894
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-W-Zn
Zn2Mo(WO4)2
crystal structure