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Title: Materials Data on MoO2 by Materials Project

Abstract

MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.27 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.25 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.28 Å. In the fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.93 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with fourmore » MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the sixth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the seventh Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–O bond distances ranging from 1.80–1.93 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the tenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.95 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Mo–O bond distances ranging from 1.95–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms.« less

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1322023
Report Number(s):
mvc-6377
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; MoO2; Mo-O

Citation Formats

The Materials Project. Materials Data on MoO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322023.
The Materials Project. Materials Data on MoO2 by Materials Project. United States. https://doi.org/10.17188/1322023
The Materials Project. 2020. "Materials Data on MoO2 by Materials Project". United States. https://doi.org/10.17188/1322023. https://www.osti.gov/servlets/purl/1322023.
@article{osti_1322023,
title = {Materials Data on MoO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.27 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.25 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.28 Å. In the fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.93 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the sixth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the seventh Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–O bond distances ranging from 1.80–1.93 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the tenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.95 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Mo–O bond distances ranging from 1.95–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms.},
doi = {10.17188/1322023},
url = {https://www.osti.gov/biblio/1322023}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}