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DOE OSTI2020

Materials Data on MgMn2(BrO2)6 by Materials Project

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.

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Materials Data on K3TaBr6 by Materials Project

K3TaBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All K–Br bond lengths are 4.06 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.62 Å. Br1- is bonded in a linear geometry to five K1+ and one Ta3+ atom.

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Materials Data on PtBr3N2 by Materials Project

PtN2Br3 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of eight PtN2Br3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a distorted linear geometry to two equivalent N1- and four Br1- atoms. Both Pt–N bond lengths are 1.81 Å. There are two shorter (2.52 Å) and two longer (3.02 Å) Pt–Br bond lengths. In the second Pt5+ site, Pt5+ is bonded in a distorted octahedral geometry to two equivalent N1- and four Br1- atoms. Both Pt–N bond lengths are 1.84 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Pt–Br bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Br1- site, Br1- is bonded in a distorted linear geometry to two Pt5+ atoms. The Br–Pt bond length is 2.57 Å.

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Materials Data on PbBr2O7 by Materials Project

PbO7Br2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PbO7Br2 ribbons oriented in the (1, 0, 1) direction. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on K2HgSbBr6 by Materials Project

K2HgSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All K–Br bond lengths are 4.08 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.96 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Sb3+ atom.

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Materials Data on ThBr2 by Materials Project

ThBr2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th is bonded in a square co-planar geometry to four equivalent Br atoms. There are two shorter (2.90 Å) and two longer (2.94 Å) Th–Br bond lengths. Br is bonded in a water-like geometry to two equivalent Th atoms.

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Materials Data on Cs2RbSbBr6 by Materials Project

Cs2RbSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.32 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Sb3+ atom.

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Materials Data on K2TaCuBr6 by Materials Project

K2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All K–Br bond lengths are 3.76 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Cu1+ atom.

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Materials Data on Rb2TlCuBr6 by Materials Project

Rb2CuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Rb–Br bond lengths are 3.88 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.60 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one Tl3+ atom.

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Materials Data on Cs2AlAgBr6 by Materials Project

Cs2AgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.91 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Al3+ atom.

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Materials Data on Er2Br2O by Materials Project

Er2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Er2OBr2 cluster. Er is bonded in a linear geometry to one O and one Br atom. The Er–O bond length is 2.04 Å. The Er–Br bond length is 2.60 Å. O is bonded in a linear geometry to two equivalent Er atoms. Br is bonded in a single-bond geometry to one Er atom.

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Materials Data on RbSm2Br5 by Materials Project

RbSm2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–3.74 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.62 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.94–3.09 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Sm2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Sm2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Sm2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

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Materials Data on Cs2YHgBr6 by Materials Project

Cs2YHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.08 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.

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Materials Data on ThBr2 by Materials Project

ThBr2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight dibromothorium molecules. Th is bonded in a linear geometry to two equivalent Br atoms. Both Th–Br bond lengths are 2.70 Å. Br is bonded in a single-bond geometry to one Th atom.

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Materials Data on Na3B6BrO10 by Materials Project

Na3B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted NaBr2O4 octahedra that share corners with two equivalent NaBr2O4 octahedra and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.43 Å) and two longer (2.59 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.02 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.91 Å. There are one shorter (3.22 Å) and one longer (3.43 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.36 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaBr2O4 octahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+ and two B3+ atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 6-coordinate geometry to six Na1+ atoms.

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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.

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Materials Data on Cs2YInBr6 by Materials Project

Cs2YInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.19 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one In1+ atom.

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Materials Data on Pr3CBr5 by Materials Project

Pr3CBr5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.23 Å. In the second Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are three shorter (2.97 Å) and two longer (3.22 Å) Pr–Br bond lengths. In the third Pr3+ site, Pr3+ is bonded to one C4- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrCBr5 octahedra, and edges with six PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.90–3.20 Å. C4- is bonded in a 6-coordinate geometry to five Pr3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms.

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