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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
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
(Cr(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Cr(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Cr(SO4)2 sheet, Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.
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
CsCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent CsO6 cuboctahedra. All Cs–O bond lengths are 3.18 Å. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CsO6 cuboctahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
RbCr(SO4)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent RbO6 cuboctahedra. All Rb–O bond lengths are 3.05 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RbO6 cuboctahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
RbCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.06 Å) and six longer (3.44 Å) Rb–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
KCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.03 Å) and six longer (3.36 Å) K–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Cr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.
KCr(SO4)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (2.95 Å) and six longer (3.29 Å) K–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr3+, and one S6+ atom.
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.
NaCrO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one NaCrO12 framework. In the NaCrO12 framework, Na is bonded in a 6-coordinate geometry to six equivalent O atoms. All Na–O bond lengths are 2.98 Å. Cr is bonded in an octahedral geometry to six equivalent O atoms. All Cr–O bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
LiCrCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.33 Å) C–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one S6+ atom.
Na2CrCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.35 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cr2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cr2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr2+, and one S6+ atom.
Li2MgCr3(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.04–2.27 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.33+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom.
CrSO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.58–2.20 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–O bond distances ranging from 1.58–2.14 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–O bond distances ranging from 1.58–2.15 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 two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
LiMgCr3(SO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.