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12 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Mineralogical studies of sulfide samples and volatile concentrations of basalt glasses from the southern Juan de Fuca Ridge

Sulfide samples obtained from Alvin dives on the southern Juan de Fuca Ridge were examined, showing the presence of two previously undiscovered minerals, both formed at low temperatures. The first detection of lizardite, starkeyite, and anatase in such an environment is also reported. Sulfide geothermometry involving the Cu-Fe-S system shows a vent temperature of less than 328 C for one sample. Ice-melting temperatures on inclusions from this sample are about -2.8 C, and fluid inclusion studies on crystals near this sample show pressure-corrected homogenization temperatures of 268 and 285 C. Volatile concentrations from vesicle-free basalt glass from the vent field are found to be about 0.0013 wt pct CO2 and 0.16 wt pct H2O.

Brett, Robin↗
DOE OSTI2020

Materials Data on FeCuS2 by Materials Project

CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe9Cu9S16 by Materials Project

Fe9Cu9S16 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are five inequivalent Fe+2.56+ sites. In the first Fe+2.56+ site, Fe+2.56+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the second Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.27 Å. In the third Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.16 Å. In the fourth Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. In the fifth Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent FeS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Fe+2.56+ and two Cu1+ atoms to form SFe2Cu2 tetrahedra that share corners with six equivalent SFe2Cu2 tetrahedra and corners with three equivalent SFe2Cu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Fe+2.56+ and three Cu1+ atoms to form distorted SFe2Cu3 trigonal bipyramids that share corners with six equivalent SFe2Cu2 tetrahedra, corners with two equivalent SFe2Cu3 trigonal bipyramids, and edges with three equivalent SFe2Cu3 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Fe+2.56+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Cu2S7 by Materials Project

Fe4Cu2S7 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Fe4Cu2S7 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.58 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two CuFe2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 is Enargite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with five CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.29 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with five CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.24 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with five CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.29 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with five CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.29 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with ten FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with ten FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with ten FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.33 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with ten FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe+2.50+ and one Cu1+ atom to form a mixture of edge and corner-sharing SFe3Cu tetrahedra. In the second S2- site, S2- is bonded to three Fe+2.50+ and one Cu1+ atom to form a mixture of edge and corner-sharing SFe3Cu tetrahedra. In the third S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the fourth S2- site, S2- is bonded to three Fe+2.50+ and one Cu1+ atom to form a mixture of edge and corner-sharing SFe3Cu tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the sixth S2- site, S2- is bonded to three Fe+2.50+ and one Cu1+ atom to form a mixture of edge and corner-sharing SFe3Cu tetrahedra. In the seventh S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCuS2 by Materials Project

CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CuS)2 by Materials Project

Fe(CuS)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to four Fe2+ and four Cu1+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu5S4 by Materials Project

Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCuS2 by Materials Project

CuFeS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuFeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.30 Å) Fe–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form distorted SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and edges with three equivalent SFe3Cu tetrahedra. In the second S2- site, S2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form distorted SFe3Cu tetrahedra that share corners with six equivalent SFe3Cu tetrahedra and edges with three equivalent SFeCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu5S4 by Materials Project

Cu5FeS4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.36 Å) Fe–S bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.22 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.43 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.46 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.53 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Fe3+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to seven Cu1+ atoms. In the third S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and corners with three equivalent SCu5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cu1+ atoms to form SCu5 trigonal bipyramids that share corners with three equivalent SFeCu3 tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCuS2 by Materials Project

CuFeS2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗