Materials Data on Mg14VCdO16 by Materials Project

Dataset · Fri May 26 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1674350· OSTI ID:1674350

Mg14VCdO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight 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 VO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.16 Å) and one longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 2.09–2.20 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.16–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.19 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent V2+ atoms to form OMg4V2 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Mg2+ and two equivalent Cd2+ atoms to form OMg4Cd2 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Mg2+, one V2+, and one Cd2+ atom to form OMg4VCd octahedra that share corners with six OMg4VCd octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4VCd octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

• 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: 1674350
• Report Number(s): mp-1034452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg-O-V
Mg14VCdO16
crystal structure