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DOE OSTI2020

Materials Data on Cs2KAsBr6 by Materials Project

Cs2KAsBr6 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 KBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.

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Materials Data on Rb2InHgBr6 by Materials Project

Rb2HgInBr6 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 HgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Rb–Br bond lengths are 4.02 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.93 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.

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Materials Data on Cs2NaCeBr6 by Materials Project

Cs2NaCeBr6 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 NaBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.

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Materials Data on Pr3RhBr3 by Materials Project

Pr3RhBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Rh and four equivalent Br atoms to form a mixture of corner and edge-sharing PrRh2Br4 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. Both Pr–Rh bond lengths are 2.86 Å. There are two shorter (3.13 Å) and two longer (3.24 Å) Pr–Br bond lengths. Rh is bonded to six equivalent Pr atoms to form edge-sharing RhPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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Materials Data on Cs2GaHgBr6 by Materials Project

Cs2HgGaBr6 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 HgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 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 Ga–Br bond lengths are 2.64 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Ga3+ atom.

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Materials Data on CeB5BrO11 by Materials Project

CeB5O11Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nine O and one Br atom. There are a spread of Ce–O bond distances ranging from 2.16–2.71 Å. The Ce–Br bond length is 3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. Br is bonded in a single-bond geometry to one Ce atom.

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Materials Data on Cs2InSbBr6 by Materials Project

Cs2InSbBr6 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 InBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.19 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.08 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 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 Sb–Br bond lengths are 2.83 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Sb3+ atom.

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Materials Data on K2LiTaBr6 by Materials Project

K2LiTaBr6 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 LiBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All K–Br bond lengths are 3.79 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 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 Li–Br bond lengths are 2.72 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.63 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ta3+ atom.

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Materials Data on Na3BrCl2 by Materials Project

Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one Br1- and five equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBrCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Na–Br bond length is 2.97 Å. There are one shorter (2.84 Å) and four longer (2.92 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. In the third Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BrNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share a cornercorner with one BrNa6 octahedra, corners with five equivalent ClNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on Rb2ScHgBr6 by Materials Project

Rb2ScHgBr6 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 ScBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Rb–Br bond lengths are 4.04 Å. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Sc2+, and one Hg2+ atom.

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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.

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Materials Data on Cs2AlAuBr6 by Materials Project

Cs2AuAlBr6 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 AuBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.90 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.57 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Au1+, and one Al3+ atom.

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Materials Data on Ca2Br2F by Materials Project

Ca2Br2F crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2Br2F cluster. Ca is bonded in a linear geometry to one Br and one F atom. The Ca–Br bond length is 2.55 Å. The Ca–F bond length is 2.15 Å. Br is bonded in a single-bond geometry to one Ca atom. F is bonded in a linear geometry to two equivalent Ca atoms.

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Materials Data on K2TlCuBr6 by Materials Project

K2CuTlBr6 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 CuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.86 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.59 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Tl3+ atom.

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Materials Data on K2ScHgBr6 by Materials Project

K2ScHgBr6 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 ScBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All K–Br bond lengths are 4.02 Å. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.66 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.02 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.

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Materials Data on Pb3BrO3 by Materials Project

Pb6O6BrBr crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one Pb6O6Br sheet oriented in the (0, 1, 0) direction. In the Pb6O6Br sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.14 Å) and two longer (2.48 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to four O and one Br atom. All Pb–O bond lengths are 2.19 Å. The Pb–Br bond length is 2.76 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Br is bonded in a single-bond geometry to one Pb atom.

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Materials Data on Cs2AlInBr6 by Materials Project

Cs2InAlBr6 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 InBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.17 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 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 Al–Br bond lengths are 2.54 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one In1+, and one Al3+ atom.

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Materials Data on Cs2RbYBr6 by Materials Project

Cs2RbYBr6 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 YBr6 octahedra. All Cs–Br bond lengths are 4.31 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 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 Rb–Br bond lengths are 3.29 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 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 Y–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Y3+ atom.

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