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DOE OSTI2020

Materials Data on Cs2NaBiBr6 by Materials Project

Cs2NaBiBr6 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 BiBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent BiBr6 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. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.

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Materials Data on K2AlTlBr6 by Materials Project

K2TlAlBr6 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 TlBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 4.02 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.15 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 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 Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Al3+ atom.

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Materials Data on CaPBrO8 by Materials Project

CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.

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Materials Data on Rb3Br2Cl by Materials Project

Rb3Br2Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of corner and edge-sharing RbBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.46 Å) and one longer (3.50 Å) Rb–Br bond lengths. The Rb–Cl bond length is 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. In the third Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share a cornercorner with one ClRb6 octahedra, corners with five equivalent BrRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Rb1+ atoms to form ClRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent ClRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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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.

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Materials Data on Rb2CuBrCl3 by Materials Project

Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.66 Å. There are four shorter (3.43 Å) and one longer (3.47 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.37–3.66 Å. Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.55 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.90 Å. Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms.

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Materials Data on K2InAgBr6 by Materials Project

K2AgInBr6 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 AgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.92 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.83 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one In3+ atom.

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Materials Data on Cs2KNdBr6 by Materials Project

Cs2KNdBr6 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 NdBr6 octahedra. All Cs–Br bond lengths are 4.29 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.18 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 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 Nd–Br bond lengths are 2.89 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Nd3+ atom.

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Materials Data on As3Pb2BrO6 by Materials Project

Pb2As3O6Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. The Pb–Br bond length is 3.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are one shorter (2.36 Å) and two longer (2.41 Å) Pb–O bond lengths. There are two shorter (3.46 Å) and one longer (3.76 Å) Pb–Br bond lengths. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.80 Å) and one longer (1.89 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ and one Br1- atom. The O–Br bond length is 3.47 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. Br1- is bonded in a 5-coordinate geometry to four Pb2+ and one O2- atom.

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Materials Data on Pr3BBr3 by Materials Project

Pr3BBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing PrB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. Both Pr–B bond lengths are 2.75 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Pr–Br bond lengths. B is bonded to six equivalent Pr atoms to form edge-sharing BPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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Materials Data on SrBrO5 by Materials Project

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded to five O and two equivalent Br atoms to form a mixture of distorted edge and corner-sharing SrBr2O5 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Sr–Br bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 Sr and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. Br is bonded in a bent 150 degrees geometry to two equivalent Sr atoms.

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Materials Data on KNd2Br5 by Materials Project

KNd2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.16–3.73 Å. There are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.95–3.82 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.01–3.35 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Nd2+ atoms.

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Materials Data on K2PbBr4O by Materials Project

K2PbOBr4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–Br bond distances ranging from 3.33–3.39 Å. Pb4+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 3.01–3.11 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing BrK4Pb trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb4+, and one O2- atom.

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Materials Data on K2AlHgBr6 by Materials Project

K2HgAlBr6 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 AlBr6 octahedra. All K–Br bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.98 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 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 Al–Br bond lengths are 2.54 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg1+, and one Al3+ atom.

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Materials Data on Al2CdBr8 by Materials Project

CdAl2Br8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Br8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form CdBr6 octahedra that share corners with two AlBr4 tetrahedra and edges with two AlBr4 tetrahedra. There are a spread of Cd–Br bond distances ranging from 2.80–2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–Br bond distances ranging from 2.26–2.38 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom.

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Materials Data on Ca4Bi2Br4O3 by Materials Project

Ca4Bi2O3Br4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca4Bi2O3Br4 cluster. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.00 Å. The Ca–Br bond length is 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.05 Å. The Ca–Br bond length is 2.59 Å. Bi1+ is bonded in a distorted linear geometry to one O2- and one Br1- atom. The Bi–O bond length is 2.10 Å. The Bi–Br bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ca2+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to one Ca2+ and one Bi1+ atom.

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Materials Data on KBr3 by Materials Project

KBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two KBr3 sheets oriented in the (0, 0, 1) direction. K is bonded in a hexagonal planar geometry to six equivalent Br atoms. All K–Br bond lengths are 3.23 Å. Br is bonded in a linear geometry to two equivalent K atoms.

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Materials Data on CsPbBr3 by Materials Project

CsPbBr3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.89–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.89 Å) and two longer (4.00 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Pb–Br bond distances ranging from 3.01–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing BrCs2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

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