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DOE OSTI2020

Materials Data on BrO by Materials Project

BrO is Halite, Rock Salt-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. O is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing OBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Br bond lengths are 2.48 Å. Br is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing BrO6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2RbScBr6 by Materials Project

Cs2RbScBr6 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 ScBr6 octahedra. All Cs–Br bond lengths are 4.22 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 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 Rb–Br bond lengths are 3.28 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sc3+ atom.

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Materials Data on K2InHgBr6 by Materials Project

K2HgInBr6 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 InBr6 octahedra. All K–Br bond lengths are 4.01 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.91 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 KBr12 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 K1+, one Hg2+, and one In2+ atom.

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DOE OSTI2020

Materials Data on Na3DyBr6 by Materials Project

Na3DyBr6 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 DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Na–Br bond distances ranging from 2.93–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.71 Å. Dy3+ is bonded to six Br1- atoms to form DyBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Dy–Br bond distances ranging from 2.79–2.84 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Dy3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Dy trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Dy3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Dy trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Dy3+ atom.

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Materials Data on NaBrO2 by Materials Project

NaO2Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.66 Å. O is bonded to four equivalent Na and two equivalent Br atoms to form a mixture of edge, face, and corner-sharing ONa4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both O–Br bond lengths are 2.04 Å. Br is bonded in a square co-planar geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlAsBr6 by Materials Project

Cs2TlAsBr6 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 AsBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.15 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one As3+ atom.

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Materials Data on Pr3AsBr3 by Materials Project

Pr3AsBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent As and four equivalent Br atoms to form a mixture of edge and corner-sharing PrAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. Both Pr–As bond lengths are 2.89 Å. There are two shorter (3.09 Å) and two longer (3.16 Å) Pr–Br bond lengths. As is bonded to six equivalent Pr atoms to form edge-sharing AsPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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Materials Data on AgBrO2 by Materials Project

AgBrO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one AgBr sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag is bonded in a trigonal planar geometry to three equivalent Br atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Ag–Br bond lengths. Br is bonded in a trigonal planar geometry to three equivalent Ag atoms.

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Materials Data on ZrHg3(SBr3)2 by Materials Project

ZrHg3(SBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.63–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–S bond lengths are 2.50 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Hg–Br bond lengths. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

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Materials Data on CsTc3(Se2Br)2 by Materials Project

CsTc3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.32 Å. There are a spread of Cs–Br bond distances ranging from 3.75–4.02 Å. There are three inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form TcSe4Br square pyramids that share a cornercorner with one TcSe5 square pyramid and edges with four TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.54 Å. The Tc–Br bond length is 2.62 Å. In the second Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.53 Å. The Tc–Br bond length is 2.60 Å. In the third Tc3+ site, Tc3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tc3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Tc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Br9O2 by Materials Project

Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Re3O2Br9 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to one O2- and four Br1- atoms to form distorted corner-sharing ReBr4O trigonal bipyramids. The Re–O bond length is 1.69 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.52 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share a cornercorner with one ReBr5 square pyramid, a cornercorner with one ReBr4O trigonal bipyramid, and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Br1- atoms. There are two shorter (2.59 Å) and two longer (3.34 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Re+4.33+ and one O2- atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Re+4.33+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Re+4.33+ atoms.

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Materials Data on Ba3P3BrO10 by Materials Project

Ba3P3O10Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. The Ba–Br bond length is 3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.12 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Ba–Br bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

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Materials Data on Cs2AlHgBr6 by Materials Project

Cs2HgAlBr6 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 AlBr6 octahedra. All Cs–Br bond lengths are 3.97 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Al3+ atom.

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DOE OSTI2020

Materials Data on Cs2RbAuBr6 by Materials Project

Cs2RbAuBr6 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 AuBr6 octahedra. All Cs–Br bond lengths are 4.21 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 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 Rb–Br bond lengths are 3.27 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Au3+ atom.

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DOE OSTI2020

Materials Data on K3AuBr6 by Materials Project

K3AuBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 4.08 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 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 K–Br bond lengths are 3.11 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to five K1+ and one Au3+ atom.

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Materials Data on K2BiAuBr6 by Materials Project

K2AuBiBr6 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 BiBr6 octahedra. All K–Br bond lengths are 4.01 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.80 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbAsBr6 by Materials Project

Cs2RbAsBr6 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 AsBr6 octahedra. All Cs–Br bond lengths are 4.22 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 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 Rb–Br bond lengths are 3.28 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KAuBr6 by Materials Project

Cs2KAuBr6 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 AuBr6 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 AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.16 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Au3+ atom.

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