Materials Data on U2C6NO14 by Materials Project

U2C6NO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the second U+3.50+ site, U+3.50+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the sixth 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 (1.27 Å) C–O bond length. N3- is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ and one N3- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two U+3.50+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+3.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N3- atom.