Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Co(CO)4”

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.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Beyond Equilibrium Temperature: How the Atmosphere/Interior Connection Affects the Onset of Methane, Ammonia, and Clouds in Warm Transiting Giant Planets

The atmospheric pressure–temperature profiles for transiting giant planets cross a range of chemical transitions. Here we show that the particular shapes of these irradiated profiles for warm giant planets below ~1300 K lead to striking differences in the behavior of nonequilibrium chemistry compared to brown dwarfs of similar temperatures. Our particular focus is H 2 O, CO, CH 4 , CO 2 , and NH 3 in Jupiter- and Neptune-class planets. We show that the cooling history of a planet, which depends most significantly on planetary mass and age, can have a dominant effect on abundances in the visible atmosphere, often swamping trends one might expect based on T eq alone. The onset of detectable CH 4 in spectra can be delayed to lower T eq for some planets compared to equilibrium, or pushed to higher T eq . The detectability of NH 3 is typically enhanced compared to equilibrium expectations, which is opposite to the brown dwarf case. We find that both CH 4 and NH 3 can become detectable at around the same T eq (at T eq values that vary with mass and metallicity), whereas these “onset” temperatures are widely spaced for brown dwarfs. We suggest observational strategies to search for atmospheric trends and stress that nonequilibrium chemistry and clouds can serve as probes of atmospheric physics. As examples of atmospheric complexity, we assess three Neptune-class planets, GJ 436b, GJ 3470b, and WASP-107, all around T eq = 700 K. Tidal heating due to eccentricity damping in all three planets heats the deep atmosphere by thousands of degrees and may explain the absence of CH 4 in these cool atmospheres. Atmospheric abundances must be interpreted in the context of physical characteristics of the planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Routes to Acetonitrile-Supported Trifluoromethyl and Perfluorometallacyclopentane Complexes of Cobalt

In this report, synthetic routes to [(MeCN) 3 Co(CF 3 ) 3 ], [Co(MeCN) 6 ][PF 6 ] 2 , [(MeCN) 4 Co(CF 3 ) 2 ][PF 6 ], [(MeCN) 2 (py)Co(CF 3 ) 3 ], [(MeCN)(py) 2 Co(CF 3 ) 3 ], and [(MeCN) 4 Co(C 4 F 8 )][PF 6 ] are described. The unusual [(py) 2 (CF 3 ) 2 Co(μ-CH 2 CN)] 2 has also been identified as a decomposition product of [(py) 2 (MeCN)Co(CF 3 ) 3 ]. In conclusion, the aforementioned compounds, all of which have been characterized by X-ray crystallography, are expected to serve as useful precursors to cobalt trifluoromethyl- and C 4 F 8 -containing derivatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on B3H52C16(NO)12 by Materials Project

(BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In four of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os4Pt(CO)15 by Materials Project

Os3PtH2(CO)11Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and four Os3PtH2(CO)11 clusters. In each Os(CO)4 cluster, Os+1.50- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.95 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Os3PtH2(CO)11 cluster, there are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–H bond length is 1.86 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.40+, and two H1+ atoms. The Os–Pt bond length is 2.76 Å. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Os–H bond length. Pt2- is bonded in a distorted water-like geometry to one Os+1.50- and two C+2.40+ atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Pt–C bond length. There are eleven inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os+1.50- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+1.50- atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2(CO)7 by Materials Project

Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSi2C4(Cl3O2)2 by Materials Project

Fe(CO)4(SiCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trichlorosilane molecules and two Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a square co-planar geometry to four C+0.75+ atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) Fe–C bond length. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.75+ site, C+0.75+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2RuC4(Cl3O2)2 by Materials Project

Ru(CO)4(GeCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trichlorogermane molecules and two Ru(CO)4 clusters. In each Ru(CO)4 cluster, Ru6+ is bonded in a square co-planar geometry to four equivalent C atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Ru–C bond length. C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve Os(CO)3 clusters and three Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.60- is bonded in a distorted T-shaped geometry to three C+2.50+ atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The intrinsic mechanical properties of hydromagnesite, Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O, a key phase of reactive MgO carbonate cement

To potentially enable CO 2 sequestration, reactive MgO carbonate cement is emerging as an alternative binder to Portland cement. Understanding the mechanical properties of its binding phase is critical for understanding the strength development and performing materials design for reactive MgO cement systems; however, the intrinsic mechanical properties of hydromagnesite (Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O), a key binding phase, remain unexplored. Here the present study utilized synchrotron-based high-pressure X-ray diffraction to determine the unit cell-scale, intrinsic mechanical properties of hydromagnesite for the first time. Up to hydrostatic loading of 7.7 GPa, the bulk modulus of hydromagnesite was determined as 59 GPa or 71 GPa fitted using the second-order or third-order Birch-Murnaghan equation of state, which we contextualize with binding phases in various cement systems. The experiment results are applicable in materials design of low-carbon concrete and valuable for the validation and calibration of atomistic models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using Substituted [Fe 4 N(CO) 12 ] – as a Platform To Probe the Effect of Cation and Lewis Acid Location on Redox Potential

The impact of cationic and Lewis acidic functional groups installed in the primary or secondary coordination sphere (PCS or SCS) of an (electro)catalyst is known to vary depending on the precise positioning of those groups. However, it is difficult to systematically probe the effect of that position. In this report we probe the effect of the functional group position and identity on the observed reduction potentials (E p,c ) using substituted iron clusters, [Fe 4 N(CO) 11 R] n , where R = NO + , PPh 2 -CH 2 CH 2–9 BBN, ( Me PTA + ) 2 , ( Me PTA + ) 4 , and H + , where n = 0, -1, +1, or +3 (9-BBN is 9-borabicyclo(3.3.1)nonane and Me PTA + is 1-methyl-1 azonia-3,5-diaza-7-phosphaadamantane). The cationic NO + and H + ligands cause anodic shifts of 700 and 320 mV, respectively, in E p,c relative to unsubstituted [Fe 4 N(CO) 12 ] – . Infra-red absorption band data, νCO, suggests that some of the 700 mV shift by NO + results from electronic changes to the cluster core. Furthermore, this contrasts with the effects of cationic MePTA + and H + which cause primarily electrostatic effects on E p,c . Lewis acidic 9-BBN in the SCS had almost no effect on E p,c .

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on H2Os5(CO)16 by Materials Project

Os(CO)4Os(CO)3Os3H2(CO)9 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters, four Os(CO)4 clusters, and four Os3H2(CO)9 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os3H2(CO)9 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.50+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two equivalent H1+ atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.84 Å. There are five inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. H1+ is bonded in a water-like geometry to two Os2- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H60C16(NO)12 by Materials Project

(BH12(CO)4)3(CN3H6)4 crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of four guanidinium molecules and three BH12(CO)4 clusters. In each BH12(CO)4 cluster, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent CH3O tetrahedra. All B–O bond lengths are 1.49 Å. C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 120 degrees geometry to one B and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2PH9(C4O3)3 by Materials Project

Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnC9ClO9 by Materials Project

Mn(CO)5Mn(CO)4SnCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin chloride (sncl) molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnC9BrO9 by Materials Project

Mn(CO)4Mn(CO)5SnBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bromostannane molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.79–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os3(CO)10 by Materials Project

H2Os3(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two OsH(CO)3 clusters. In each Os(CO)4 cluster, Os2- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Os–C bond length. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each OsH(CO)3 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.86 Å. In the second Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. There are six inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2RuC4(Cl3O2)2 by Materials Project

Ru(CO)4(GeCl3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight trichlorogermane molecules and four Ru(CO)4 clusters. In each Ru(CO)4 cluster, Ru6+ is bonded in a rectangular see-saw-like geometry to four C atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Ru–C bond length. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C site, C is bonded in a distorted linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C site, C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗