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At least 73 records · Page 4
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DOE OSTI2020

Materials Data on AgC4(BrO)2 by Materials Project

AgCO2C(BrC)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight bromomethane molecules; four methane molecules; and two AgCO2 ribbons oriented in the (0, 1, 0) direction. In each AgCO2 ribbon, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.59 Å. C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C+1.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg2(BrO)6 by Materials Project

MgHg2(O3Br2)2(Br)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrobromic acid molecules and four MgHg2(O3Br2)2 ribbons oriented in the (0, 1, 0) direction. In each MgHg2(O3Br2)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.22 Å. Hg2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.21 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Hg2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Hg2+ atoms. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd3(BrO)4 by Materials Project

Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Gd–O bond lengths. There are two shorter (3.23 Å) and two longer (3.26 Å) Gd–Br bond lengths. La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) La–O bond lengths. All La–Br bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(BrO)4 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 La3Gd(BrO)4 by Materials Project

GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the LaOBr sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(BrO)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BrO)2 by Materials Project

Ba(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to four equivalent O and six equivalent Br atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.37–3.48 Å. O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Br atoms. Both O–Br bond lengths are 2.62 Å. Br is bonded in a 1-coordinate geometry to three equivalent Ba and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W(BrO)2 by Materials Project

WO2Br2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Br2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing WBr2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–1.95 Å. Both W–Br bond lengths are 2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(BrO)6 by Materials Project

Mg(OBr)6Te is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four tellurium molecules and four Mg(OBr)6 clusters. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.14 Å. O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(BrO)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn2(BrO)6 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 LaGd(BrO)2 by Materials Project

GdLa(OBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.31 Å. All Gd–Br bond lengths are 3.29 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.38 Å. All La–Br bond lengths are 3.27 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te(BrO)6 by Materials Project

(NaBrO3)2Te(Br)4 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of eight hydrobromic acid molecules; two tellurium molecules; and two NaBrO3 ribbons oriented in the (0, 0, 1) direction. In each NaBrO3 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (3.01 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.86 Å) Na–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Br1+ atom. The O–Br bond length is 1.79 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Sb2(BrO)4 by Materials Project

Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00 Å. Both Fe–Br bond lengths are 2.68 Å. Sb+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+1.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sb+1.50+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi2(BrO)2 by Materials Project

BaBrBi2O2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBr sheets oriented in the (0, 0, 1) direction and two Bi2O2Br sheets oriented in the (0, 0, 1) direction. In each BaBr sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.27 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2Br sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.38 Å. All Bi–Br bond lengths are 3.28 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.38 Å. O2- is bonded to four Bi2+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(BrO)6 by Materials Project

(Mg(OBr)6)3MgO5Br4(Te)4BrOBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, one hypobromous acid molecule, four tellurium molecules, three Mg(OBr)6 clusters, and one MgO5Br4 cluster. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. There are five inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fifth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the MgO5Br4 cluster, Mg2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. There are four inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BrO)2 by Materials Project

Mg(OBr)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(OBr)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded to two equivalent O and four equivalent Br atoms to form distorted edge-sharing MgBr4O2 octahedra. Both Mg–O bond lengths are 2.01 Å. There are two shorter (2.65 Å) and two longer (2.66 Å) Mg–Br bond lengths. O is bonded in a single-bond geometry to one Mg atom. Br is bonded in an L-shaped geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗