Materials Data on Na2U2MnH8(C3O7)4 by Materials Project

Abstract

Na2U2MnH8(C3O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. U6+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.57 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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. In the second C+2.67+ site, C+2.67+ 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. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+2.67+ site, C+2.67+ 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. In the sixth C+2.67+ site, C+2.67+ 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. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U6+, and one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U6+, and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.