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At least 1,117 records · Page 62
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DOE OSTI2020

Materials Data on La4Br3ClO4 by Materials Project

La4O4Br3Cl is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and five Br1- atoms. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. There are four shorter (3.33 Å) and one longer (3.54 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.40 Å. All La–Br bond lengths are 3.31 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2-, three Br1-, and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.42 Å. There are two shorter (3.31 Å) and one longer (3.50 Å) La–Br bond lengths. Both La–Cl bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, 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 5-coordinate geometry to five La3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

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Materials Data on Cs2ScTlBr6 by Materials Project

Cs2ScTlBr6 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 ScBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent TlBr6 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. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.21 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Tl1+ atom.

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Materials Data on Cs3FeBr5 by Materials Project

Cs3FeBr5 crystallizes in the tetragonal I4/mcm 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 3.60–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Br1- atoms. There are two shorter (3.64 Å) and eight longer (4.17 Å) Cs–Br bond lengths. Fe2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Fe–Br bond lengths are 2.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.

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Materials Data on Rb2HgAsBr6 by Materials Project

Rb2HgAsBr6 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 AsBr6 octahedra. All Rb–Br bond lengths are 3.98 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. As2+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.68 Å. Br1- is bonded to four equivalent Rb1+, one Hg2+, and one As2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on PBr by Materials Project

BrP crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one BrP cluster. P is bonded in a distorted water-like geometry to one P and one Br atom. The P–P bond length is 2.05 Å. The P–Br bond length is 2.25 Å. Br is bonded in a single-bond geometry to one P atom.

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Materials Data on Pr3CoBr3 by Materials Project

Pr3CoBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Co and four equivalent Br atoms to form a mixture of edge and corner-sharing PrCo2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. Both Pr–Co bond lengths are 2.79 Å. There are two shorter (3.11 Å) and two longer (3.24 Å) Pr–Br bond lengths. Co is bonded to six equivalent Pr atoms to form edge-sharing CoPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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Materials Data on Cs2TlGaBr6 by Materials Project

Cs2TlGaBr6 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 TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 4.09 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.19 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.59 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.

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Materials Data on K2ScAgBr6 by Materials Project

K2ScAgBr6 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 AgBr6 octahedra. All K–Br bond lengths are 3.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 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 Ag–Br bond lengths are 2.84 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Ag1+ atom.

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Materials Data on Cs2AgAuBr6 by Materials Project

Cs2AuAgBr6 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 AgBr6 octahedra. All Cs–Br bond lengths are 3.88 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. Br1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on TlHg6S4Br5 by Materials Project

Hg6TlS4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.55 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.91–3.43 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.68 Å) Tl–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.

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Materials Data on Pr5Bi3Br by Materials Project

Pr5Bi3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to five equivalent Bi and two equivalent Br atoms. There are three shorter (3.33 Å) and two longer (3.55 Å) Pr–Bi bond lengths. Both Pr–Br bond lengths are 3.15 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.46 Å. Bi is bonded in a 9-coordinate geometry to nine Pr atoms. Br is bonded to six equivalent Pr atoms to form face-sharing BrPr6 octahedra.

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Materials Data on BaNiC4Br by Materials Project

BaNiC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.53 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.53 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.49 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. Br1- is bonded to four equivalent Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on RbSr2Br5 by Materials Project

RbSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.40–3.85 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.19–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Sr2+ atoms to form distorted BrRb2Sr2 tetrahedra that share corners with four equivalent BrRb2Sr3 square pyramids, corners with six BrRb2Sr2 tetrahedra, corners with two equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, an edgeedge with one BrRb2Sr2 tetrahedra, and edges with two equivalent BrRb2Sr3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted BrRb2Sr3 trigonal bipyramids that share corners with four equivalent BrRb2Sr3 square pyramids, corners with four BrRb2Sr2 tetrahedra, corners with four equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, edges with four BrSr4 tetrahedra, and a faceface with one BrRb2Sr3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted BrRb2Sr3 square pyramids that share corners with eight BrRb2Sr2 tetrahedra, corners with four equivalent BrRb2Sr3 trigonal bipyramids, edges with two equivalent BrRb2Sr3 square pyramids, edges with two BrRb2Sr2 tetrahedra, an edgeedge with one BrRb2Sr3 trigonal bipyramid, and a faceface with one BrRb2Sr3 trigonal bipyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrRb2Sr3 square pyramids, corners with six BrRb2Sr2 tetrahedra, corners with two equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, an edgeedge with one BrSr4 tetrahedra, and edges with two equivalent BrRb2Sr3 trigonal bipyramids.

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Materials Data on Na3TbBr6 by Materials Project

Na3TbBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Na–Br bond distances ranging from 2.93–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.53 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Tb–Br bond distances ranging from 2.80–2.84 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Tb3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Tb3+ atom to form distorted corner-sharing BrNa3Tb trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Na1+ and one Tb3+ atom.

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Materials Data on Cs2TlHgBr6 by Materials Project

Cs2HgTlBr6 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 TlBr6 octahedra. All Cs–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 TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 2.93 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg1+, and one Tl3+ atom.

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Materials Data on CsHo(NbBr3)6 by Materials Project

CsHo(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.15 Å) Cs–Br bond lengths. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Ho–Br bond lengths are 2.84 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one HoBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

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Materials Data on PBr by Materials Project

BrP is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. P is bonded in a body-centered cubic geometry to eight equivalent Br atoms. There are four shorter (2.95 Å) and four longer (3.00 Å) P–Br bond lengths. Br is bonded in a body-centered cubic geometry to eight equivalent P atoms.

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Materials Data on Rb2TaCuBr6 by Materials Project

Rb2TaCuBr6 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 TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Rb–Br bond lengths are 3.78 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.65 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ta3+, and one Cu1+ atom.

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