Materials Data on Cr19O48 by Materials Project
Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Cr–O bond distances ranging from 1.58–1.75 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Cr–O bond distances ranging from 1.59–1.75 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form distorted corner-sharing CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the fifth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Cr–O bond distances ranging from 1.59–1.73 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.75–2.06 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Cr–O bond distances ranging from 1.59–1.73 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of Cr–O bond distances ranging from 1.59–1.75 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.96–2.16 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.96–2.16 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307072
- Report Number(s):
- mp-780521
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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