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At least 1,153 records · Page 64
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DOE OSTI2020

Materials Data on Cs2HgBiBr6 by Materials Project

Cs2HgBiBr6 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 BiBr6 octahedra. All Cs–Br bond lengths are 4.15 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 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 Hg–Br bond lengths are 2.99 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrCs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AlBr4)3 by Materials Project

Ce(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Ce(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ce–Br bond distances ranging from 2.99–3.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InAuBr6 by Materials Project

Cs2AuInBr6 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 AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–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 AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.77 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhBr by Materials Project

RhBr is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Rh is bonded in a rectangular see-saw-like geometry to four equivalent Br atoms. There are one shorter (2.43 Å) and three longer (2.53 Å) Rh–Br bond lengths. Br is bonded in a rectangular see-saw-like geometry to four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AgAuBr6 by Materials Project

K2AuAgBr6 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 AuBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All K–Br bond lengths are 3.83 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.69 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.73 Å. Br1- is bonded to four equivalent K1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaScBr6 by Materials Project

K2NaScBr6 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 NaBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All K–Br bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 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 Na–Br bond lengths are 2.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Sc3+ atom.

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DOE OSTI2020

Materials Data on Gd2GeBr2 by Materials Project

Gd2GeBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2GeBr2 sheet oriented in the (0, 0, 1) direction. Gd is bonded to three equivalent Ge and three equivalent Br atoms to form a mixture of edge and corner-sharing GdGe3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Ge bond lengths are 2.92 Å. All Gd–Br bond lengths are 3.00 Å. Ge is bonded to six equivalent Gd atoms to form edge-sharing GeGd6 octahedra. Br is bonded in a distorted T-shaped geometry to three equivalent Gd atoms.

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DOE OSTI2020

Materials Data on Cs2InAgBr6 by Materials Project

Cs2AgInBr6 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 InBr6 octahedra. All Cs–Br bond lengths are 3.97 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.87 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Cu4Br13N3 by Materials Project

Ho2Cu4N3Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Ho–Br bond lengths are 2.79 Å. Cu2+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent HoBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.40 Å) and one longer (2.50 Å) Cu–Br bond lengths. N+0.33- is bonded in a square co-planar geometry to four equivalent Br1- atoms. All N–Br bond lengths are 3.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ho3+, one Cu2+, and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaSbBr6 by Materials Project

Cs2NaSbBr6 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 SbBr6 octahedra. All Cs–Br bond lengths are 4.09 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 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 Na–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 NaBr6 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 distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AsAuBr6 by Materials Project

Cs2AuAsBr6 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 AuBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 3.91 Å. Au1- is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.83 Å. As5+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.70 Å. Br1- is bonded to four equivalent Cs1+, one Au1-, and one As5+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaGaBr6 by Materials Project

Rb2NaGaBr6 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 NaBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Rb–Br bond lengths are 3.90 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.93 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InAsBr6 by Materials Project

Cs2InAsBr6 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 AsBr6 octahedra. All Cs–Br bond lengths are 4.07 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.06 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se(Br3N)2 by Materials Project

N2SeBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SeBr6 clusters. In each SeBr6 cluster, Se2- is bonded in an octahedral geometry to six equivalent Br atoms. All Se–Br bond lengths are 2.58 Å. Br is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3HgBr5 by Materials Project

Cs3HgBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.58–3.89 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.71 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form distorted face-sharing BrCs6 octahedra. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaPrBr6 by Materials Project

Cs2NaPrBr6 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 PrBr6 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 PrBr6 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. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 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 Pr–Br bond lengths are 2.91 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AlHgBr6 by Materials Project

Rb2HgAlBr6 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 AlBr6 octahedra. All Rb–Br bond lengths are 3.93 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.00 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.55 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaScBr6 by Materials Project

Cs2NaScBr6 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 ScBr6 octahedra. All Cs–Br bond lengths are 3.99 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.97 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sc3+ atom.

36 MATERIALS SCIENCE↗