Materials Data on Mg2TePb4WO12 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655920· OSTI ID:1655920

Mg2WPb4TeO12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.65–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.66–3.04 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ 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: 1655920
• Report Number(s): mp-1222496
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-O-Pb-Te-W
Mg2TePb4WO12
crystal structure