Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Br”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuHgSeBr by Materials Project

CuHgSeBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two Br1- atoms to form CuSe2Br2 tetrahedra that share corners with two equivalent HgSe2Br4 octahedra, corners with two equivalent CuSe2Br2 tetrahedra, edges with two equivalent HgSe2Br4 octahedra, and an edgeedge with one CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–Se bond lengths are 2.41 Å. There are one shorter (2.47 Å) and one longer (2.63 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four equivalent Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with four equivalent CuSe2Br2 tetrahedra, edges with four equivalent HgSe2Br4 octahedra, and edges with four equivalent CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 22°. Both Hg–Se bond lengths are 2.55 Å. All Hg–Br bond lengths are 3.43 Å. Se2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SeCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(AlBr4)3 by Materials Project

Pr(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Pr(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.17 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 an L-shaped geometry to one Pr3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ 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 distorted L-shaped geometry to one Pr3+ 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 Pr3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTlBr4 by Materials Project

TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CBr by Materials Project

Pr2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted face, edge, and corner-sharing PrC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Pr–C bond lengths are 2.62 Å. All Pr–Br bond lengths are 3.25 Å. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six VBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Rb–Br bond distances ranging from 3.75–4.15 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnBr3 by Materials Project

RbMnBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.83 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–Br bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3CBr5 by Materials Project

La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeBr3 by Materials Project

FeTlBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent Br1- atoms to form FeBr6 octahedra that share corners with six equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are three shorter (2.45 Å) and three longer (2.46 Å) Fe–Br bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent Br1- atoms to form FeBr6 octahedra that share corners with six equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are three shorter (2.63 Å) and three longer (2.66 Å) Fe–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form distorted TlBr12 cuboctahedra that share corners with six equivalent TlBr12 cuboctahedra, corners with six FeBr6 octahedra, faces with eight equivalent TlBr12 cuboctahedra, and faces with six FeBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Tl–Br bond distances ranging from 3.33–3.92 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UBr6 by Materials Project

Na2UBr6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with four equivalent UBr6 octahedra, an edgeedge with one UBr6 octahedra, and edges with three equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Na–Br bond distances ranging from 2.98–3.10 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with twelve equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.79 Å) and three longer (2.81 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent NaBr6 octahedra. All U–Br bond lengths are 2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr9Nb(Br5N2)3 by Materials Project

CsPr9Nb(N2Br5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.77 Å) and six longer (3.79 Å) Cs–Br bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. Both Pr–N bond lengths are 2.30 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.04–3.28 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Nb–N bond lengths are 2.15 Å. N3- is bonded to three Pr3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NPr3Nb trigonal pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg6BiSb4Br7 by Materials Project

Hg6Sb4BiBr7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.57 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 2.90 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three equivalent Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.92 Å. In the second Sb2- site, Sb2- is bonded to three equivalent Hg2+, one Sb2-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Br bond length is 3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AlBr4)3 by Materials Project

La(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one La(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.20 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 single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one La3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3B(CBr)2 by Materials Project

La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.65 Å) and two longer (2.81 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and four Br1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–Br bond distances ranging from 2.64–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.65–2.89 Å. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn3Br by Materials Project

La5Sn3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent Br atoms. There are a spread of La–Sn bond distances ranging from 3.33–3.69 Å. Both La–Br bond lengths are 3.14 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.49 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuBr3 by Materials Project

Rb2CuBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with six RbBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten RbBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.45–3.57 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight RbBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.48–3.59 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four RbBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.58 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing BrRb5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAuBr3 by Materials Project

CsAuBr3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight AuBr6 octahedra. There are four shorter (3.99 Å) and eight longer (4.07 Å) Cs–Br bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Br1- atoms to form distorted AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (3.40 Å) Au–Br bond lengths. In the second Au2+ site, Au2+ is bonded to six Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (3.09 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and two Au2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2PdBr6 by Materials Project

PdTe2Br6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PdTe2Br6 clusters. Pd4+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) Pd–Br bond lengths. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.58–3.07 Å. In the second Te1+ site, Te1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–3.35 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pd4+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te1+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd4+ and two Te1+ atoms.

36 MATERIALS SCIENCE↗