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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni2(SO4)3 by Materials Project

Ni2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–46°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2(SO4)3 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 Ni2(SO4)3 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 Ni2(SO4)3 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 Ni2S3(NO6)2 by Materials Project

Ni2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ni2(SO4)3 framework. In the Ni2(SO4)3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ni2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ni2(SO4)3 by Materials Project

Rb2Ni2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiSO4F by Materials Project

LiNiSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 1.84 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.08 Å) and two longer (2.13 Å) Ni–O bond lengths. Both Ni–F bond lengths are 1.97 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. Both Ni–F bond lengths are 1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiH12(SO7)2 by Materials Project

Na2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ni2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi2H3(SO5)2 by Materials Project

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.16 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Layered double hydroxide stability. 2. Formation of Cr(III)-containing layered double hydroxides directly from solution

Solutions containing divalent metal [M(II) = Mg2+, Zn2+, Co2+, Ni2+, Mn2+] chlorides and CrCl3 6H2O were titrated with NaOH to yield, for M(II) = Zn, Co, and Ni, hydrotalcite-like layered double hydroxides (LDHs), [[M(II)]1-z[Cr(III)]z(OH)2][Cl]z yH2O, in a single step, without intermediate formation of chromium hydroxide. Analysis of the resultant titration curves yields solubility constants for these compounds. These are in the order Zn < Ni approximately Co, with a clear preference for formation of the phase with z = 1/3. With Mg2+ as chloride, titration gives a mixture of Cr(OH)3 and Mg(OH)2, but the metal sulfates give Mg2Cr(OH)6 1/2(SO4) by a two-step process. Titrimetric and spectroscopic evidence suggests short-range cation order in the one-step LDH systems.

Non-NASA Center↗