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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(CO3)2 by Materials Project

CoO4Co(CO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CoO4 clusters and one Co(CO2)4 sheet oriented in the (1, 0, 0) direction. In each CoO4 cluster, Co4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–O bond length. O2- is bonded in a single-bond geometry to one Co4+ atom. In the Co(CO2)4 sheet, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(CO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(C2O3)2 by Materials Project

Co(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Co(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Co(CO3)2 sheet, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1992

The effect of oxygen fugacity on the solubility of carbon-oxygen fluids in basaltic melt

The solubility of CO2-CO fluids in a midocean ridge basalt have been measured at 1200 C, 500-1500 bar, and oxygen fugacities between NNO and NNO-4. In agreement with results of previous studies, the results reported here imply that, at least at low pressures, CO2 dissolves in basaltic melt only in the form of carbonate groups. The dissolution reaction is heterogeneous, with CO2 molecules in the fluid reacting directly with reactive oxygens in the melt to produce CO3(2-). CO, on the other hand, is insoluble, dissolving neither as carbon, molecular CO, nor CO3(2-). It is shown that, for a given pressure and temperature, the concentration of dissolved carbon-bearing species in basaltic melt in equilibrium with a carbon-oxygen fluid is proportional to the mole fraction of CO2 in the fluid, which is a function of fO2. At low pressures CO2 solubility is a linear function of CO2 fugacity at constant temperatures.

Pawley, Alison R.↗
DOE OSTI2020

Materials Data on ZnH8(CO2)4 by Materials Project

ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. 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 1.00 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH14C4(NO2)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAu(BrN)6 by Materials Project

AuBr4Co(NBr)2(N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrogen molecules, two AuBr4 clusters, and two Co(NBr)2 clusters. In each AuBr4 cluster, Au5+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (2.52 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each Co(NBr)2 cluster, Co3+ is bonded in a linear geometry to two equivalent N+0.33- atoms. Both Co–N bond lengths are 1.66 Å. N+0.33- is bonded in a distorted single-bond geometry to one Co3+ and one Br1- atom. The N–Br bond length is 1.77 Å. Br1- is bonded in a distorted single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN5O9 by Materials Project

Co(NO)2NO(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four nitroxyl molecules, and four Co(NO)2 clusters. In each Co(NO)2 cluster, Co3+ is bonded in a trigonal non-coplanar geometry to two N3+ and one O2- atom. There is one shorter (1.58 Å) and one longer (1.59 Å) Co–N bond length. The Co–O bond length is 1.91 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18CN6ClO3 by Materials Project

(Co(NH3)6)2(CO3)2Cl2 is half-Heusler structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four carbonic acid molecules, and four hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(CO3)2 by Materials Project

Ba(HO2)2(CO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two formaldehyde molecules and one Ba(HO2)2 sheet oriented in the (0, 0, 1) direction. In the Ba(HO2)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.83 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(SnS)2 by Materials Project

Co3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Co–Sn bond lengths. Both Co–S bond lengths are 2.16 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Co and two equivalent S atoms to form SnCo6S2 hexagonal bipyramids that share corners with six equivalent SnCo6S2 hexagonal bipyramids and edges with six equivalent SnCo6 cuboctahedra. Both Sn–S bond lengths are 2.89 Å. In the second Sn site, Sn is bonded to six equivalent Co atoms to form distorted SnCo6 cuboctahedra that share corners with six equivalent SnCo6 cuboctahedra and edges with six equivalent SnCo6S2 hexagonal bipyramids. S is bonded in a 4-coordinate geometry to three equivalent Co and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(BO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(PO8)2 by Materials Project

Co3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3(PO8)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.66–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.77 Å) and two longer (1.94 Å) Co–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Co and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(P2O7)2 by Materials Project

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Co3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.28 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗