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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
Fe3(O2Br)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.93 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a square co-planar geometry to four O and two equivalent Br atoms. There is two shorter (1.86 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–Br bond lengths are 3.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Br atom. The O–Br bond length is 1.77 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Br atom. The O–Br bond length is 1.77 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Br atom. The O–Br bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Br atom. The O–Br bond length is 1.84 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Fe and two Br atoms. There are one shorter (2.15 Å) and one longer (2.33 Å) O–Br bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.69 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Br atom. The O–Br bond length is 1.70 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Br atom. The O–Br bond length is 1.74 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted water-like geometry to two O atoms. In the third Br site, Br is bonded in a 4-coordinate geometry to one Fe and three O atoms. In the fourth Br site, Br is bonded in a linear geometry to two O atoms.
Fe(SO)6(CH3)12(Br)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrobromic acid molecules, thirty-six methane molecules, and three Fe(SO)6 clusters. In each Fe(SO)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S2- atom.
O2(BrO)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and four hypobromous acid molecules.
(Mg(H2O)6)2CdBr6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six magnesium;hexahydrate molecules and three CdBr6 clusters. In each CdBr6 cluster, Cd2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Cd–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.
(Ca(O2Br)3)2Cd crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four cadmium molecules and two Ca(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In each Ca(O2Br)3 ribbon, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are three inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the third Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
Ca(H2O)8HgBr4 is Vulcanite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Ca(H2O)8 clusters and eight HgBr4 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are eight 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. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.70 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
RbMgO4Br3O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two RbMgO4Br3 sheets oriented in the (0, 1, 0) direction. In each RbMgO4Br3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (3.24 Å) Rb–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.88 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.81 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
Mg(O3Br2)2(MnO3)2(Br)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, four manganese;trihydrate molecules, and two Mg(O3Br2)2 clusters. In each Mg(O3Br2)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.23 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Br2+ atom. The O–Br bond length is 1.74 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Br2+ atoms. Both O–Br bond lengths are 2.03 Å. Br2+ is bonded in an L-shaped geometry to two O2- atoms.
NaBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.
Cd(O2Br)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Cd–O bond lengths are 2.16 Å. All Cd–Br bond lengths are 2.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Br atom. Both O–O bond lengths are 1.94 Å. The O–Br bond length is 1.97 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cd, two equivalent O, and one Br atom. The O–Br bond length is 2.13 Å. Br is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.