Materials Data on ZnH12(SO6)2 by Materials Project
Zn(H2O)6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one zinc hexahydrate molecule.
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Materials Data on Co6C13(SO6)2 by Materials Project
Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.
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Materials Data on MgH12(SO6)2 by Materials Project
MgO6(H2)2(H2O)4(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dihydrogen molecules, two sulfur monoxide molecules, four water molecules, and one MgO6 cluster. In the MgO6 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Mg–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a water-like geometry to two O2- atoms. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom.
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Materials Data on NiH6(SO6)2 by Materials Project
Ni(HO)4(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide monohydrate molecules and one Ni(HO)4 cluster. In the Ni(HO)4 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.73 Å) and two longer (2.16 Å) Ni–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ni and one H atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ni and one H atom.
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Materials Data on K2Mn(SO6)2 by Materials Project
K4Mn(SO5)4MnO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two MnO4 clusters and one K4Mn(SO5)4 framework. In each MnO4 cluster, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.72 Å. O is bonded in a single-bond geometry to one Mn atom. In the K4Mn(SO5)4 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the third O site, O is bonded in a distorted linear geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one S atom.
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Materials Data on MnH8(SO6)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
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Materials Data on Al(SO6)2 by Materials Project
Al(SO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four oxygen molecules and two Al(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Al(SO5)2 sheet, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.
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Materials Data on Na2CoH8(SO6)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
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Materials Data on Na2NiH8(SO6)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
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Materials Data on Li2FeH8(SO6)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
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Materials Data on MnH4(SO6)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
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Materials Data on Pu(SO6)2 by Materials Project
PuO4(SO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen sulfuric acid molecules and eight PuO4 clusters. In each PuO4 cluster, Pu is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Pu–O bond lengths are 1.80 Å. O is bonded in a single-bond geometry to one Pu atom.
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Materials Data on Na2Th(SO6)3 by Materials Project
Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.
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Materials Data on K2FeH8(SO6)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
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Materials Data on Ba5As2(SO6)2 by Materials Project
Ba5As2SO12S crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Ba5As2SO12 framework. In the Ba5As2SO12 framework, there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.
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Materials Data on Ni(SO6)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
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Materials Data on K2MnH8(SO6)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
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Materials Data on Mn(SO6)2 by Materials Project
Mn(SO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight water molecules and two Mn(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Mn(SO5)2 sheet, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.02 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mn and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.
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