Materials Data on U12Cd4H6C4O51 by Materials Project
U12Cd4C2O51(CH3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two methane molecules and one U12Cd4C2O51 framework. In the U12Cd4C2O51 framework, there are twelve inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.82–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 1.82–2.25 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two CdO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of U–O bond distances ranging from 1.86–2.42 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two CdO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of U–O bond distances ranging from 1.86–2.42 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with two equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of U–O bond distances ranging from 1.87–2.52 Å. In the sixth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with two equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of U–O bond distances ranging from 1.87–2.52 Å. In the seventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with two equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. In the eighth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with two equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. In the ninth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CdO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of U–O bond distances ranging from 2.02–2.26 Å. In the tenth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CdO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of U–O bond distances ranging from 2.02–2.25 Å. In the eleventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two CdO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of U–O bond distances ranging from 1.87–2.44 Å. In the twelfth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two CdO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of U–O bond distances ranging from 1.87–2.44 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one UO6 octahedra and corners with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cd–O bond distances ranging from 2.24–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one UO6 octahedra and corners with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cd–O bond distances ranging from 2.24–2.44 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cd2+, and one O2- atom. The O–O bond length is 2.47 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Cd2+, and one O2- atom. The O–O bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Cd2+, and one O2- atom. The O–O bond length is 3.05 Å. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Cd2+, and one O2- atom. The O–O bond length is 2.79 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cd2+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Cd2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two U6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two U6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two U6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two U6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two Cd2+, and one O2- atom. The O–O bond length is 3.03 Å. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two Cd2+, and one O2- atom. The O–O bond length is 3.13 Å. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the forty-ninth O2- site, O2- is
- 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:
- 1697650
- Report Number(s):
- mp-1217885
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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