SEARCH · Search NASA
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ru5+ atoms.
UNH4Se2O8CN3H6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two guanidinium molecules and one UNH4Se2O8 ribbon oriented in the (1, 0, 1) direction. In the UNH4Se2O8 ribbon, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.55 Å. N is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N and one O2- atom. The H–O bond length is 1.71 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Se2- atom.
CuH6(CO3)2(CO(NH2)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formylhydrazine molecules and one CuH6(CO3)2 sheet oriented in the (1, 0, 0) direction. In the CuH6(CO3)2 sheet, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.62 Å. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom.
MnH8(SO6)2(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and one MnH8(SO6)2 cluster. In the MnH8(SO6)2 cluster, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.25 Å) Mn–O bond lengths. 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 0.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
N2H5H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.
Cd(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four cadmium molecules, and eight OsO4 clusters. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Co(SO4)2(NH2)4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonia molecules and one Co(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Co(SO4)2 ribbon, Co2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Fe(Hg(NCS))2(CO)4 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ferrum molecules; thirty-two formaldehyde molecules; and four Hg(NCS) ribbons oriented in the (0, 0, 1) direction. In each Hg(NCS) ribbon, Hg2+ is bonded in an L-shaped geometry to one N3- and one S2- atom. The Hg–N bond length is 2.90 Å. The Hg–S bond length is 2.61 Å. C+1.83+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+1.83+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C+1.83+ atom.
AgCN(AgNO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two AgCN ribbons oriented in the (1, 0, 0) direction and one AgNO3 framework. In each AgCN ribbon, Ag1+ is bonded in a distorted linear geometry to one C4+ and one N+1.67+ atom. The Ag–C bond length is 2.05 Å. The Ag–N bond length is 2.10 Å. C4+ is bonded in a linear geometry to one Ag1+ and one N+1.67+ atom. The C–N bond length is 1.18 Å. N+1.67+ is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the AgNO3 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.93 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom.
N2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfuric acid molecules.
Ba3(N5O12)2(IrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two IrN clusters and one Ba3(N5O12)2 framework. In each IrN cluster, Ir4+ is bonded in a single-bond geometry to one N+2.83+ atom. The Ir–N bond length is 1.68 Å. N+2.83+ is bonded in a single-bond geometry to one Ir4+ atom. In the Ba3(N5O12)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are four shorter (2.92 Å) and eight longer (3.10 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent N+2.83+ sites. In the first N+2.83+ site, N+2.83+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. In the second N+2.83+ site, N+2.83+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.52 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two N+2.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent N+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.31 Å.
CrN2O5CrN2O3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one CrN2O3 ribbon oriented in the (0, 1, 0) direction and one CrN2O5 ribbon oriented in the (0, 1, 0) direction. In the CrN2O3 ribbon, Cr6+ is bonded in a tetrahedral geometry to one N1+ and three O2- atoms. The Cr–N bond length is 1.55 Å. There is one shorter (1.61 Å) and two longer (1.98 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the CrN2O5 ribbon, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.92 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.02 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
Pt(SO4)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules and two Pt(SO4)2 clusters. In each Pt(SO4)2 cluster, Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.02 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
(CrNO4)2N2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and four CrNO4 clusters. In each CrNO4 cluster, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.19 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations