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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbH12C4NO13 by Materials Project

NbC2H6O9(CHO)2H2NH2O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four formaldehyde molecules, two hydrogen molecules, two NH2O2 clusters, and two NbC2H6O9 clusters. In each NH2O2 cluster, N3- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.00 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N3- and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In each NbC2H6O9 cluster, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.06 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbH14C4NO14 by Materials Project

NbC4H8O13NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and four NbC4H8O13 clusters. In each NbC4H8O13 cluster, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.34 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ 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 C3+ site, C3+ 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. There are eight 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5H50C12(NO7)3 by Materials Project

Nb5H2O15(N(CH3)4)3(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules, twelve water molecules, and one Nb5H2O15 cluster. In the Nb5H2O15 cluster, there are five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.61 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nb and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded to six Nb atoms to form distorted edge-sharing ONb6 octahedra. In the fifteenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗