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DOE OSTI2020

Materials Data on K2NaAsBr6 by Materials Project

K2NaAsBr6 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 AsBr6 octahedra. All K–Br bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent AsBr6 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. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one As3+ atom.

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Materials Data on La2BrClO2 by Materials Project

La2O2BrCl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. The La–Cl bond length is 3.50 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.40 Å. The La–Br bond length is 3.36 Å. All La–Cl bond lengths are 3.24 Å. O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.53 Å. Cl1- is bonded in a 4-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms.

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Materials Data on Cs2TlBiBr6 by Materials Project

Cs2TlBiBr6 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 BiBr6 octahedra. All Cs–Br bond lengths are 4.28 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.17 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.88 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Bi3+ atom.

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Materials Data on Na3YbBr6 by Materials Project

Na3YbBr6 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 YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–Br bond distances ranging from 2.95–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.93–3.60 Å. Yb3+ is bonded to six Br1- atoms to form YbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Yb–Br bond distances ranging from 2.86–2.91 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 Yb3+ atom. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Yb3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Yb3+ atom.

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Materials Data on Re3Br9O2 by Materials Project

Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Re–O bond length is 1.75 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.55 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.89 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are two shorter (3.35 Å) and two longer (3.62 Å) O–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Re+4.33+ atoms.

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Materials Data on BrO3 by Materials Project

BrO3 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and four BrO ribbons oriented in the (0, 0, 1) direction. In each BrO ribbon, O is bonded in a distorted bent 120 degrees geometry to two equivalent Br atoms. Both O–Br bond lengths are 1.94 Å. Br is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms.

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Materials Data on KPbBr3O by Materials Project

KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.

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Materials Data on RbCoBr3 by Materials Project

RbCoBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Rb–Br bond distances ranging from 3.70–4.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.59 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.58 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.

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Materials Data on CaBr by Materials Project

CaBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Ca–Br bond lengths are 3.13 Å. Br is bonded to six equivalent Ca atoms to form a mixture of distorted corner, edge, and face-sharing BrCa6 pentagonal pyramids.

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Materials Data on Na3LuBr6 by Materials Project

Na3LuBr6 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 LuBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Na–Br bond distances ranging from 2.90–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Lu3+ is bonded to six Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Lu–Br bond distances ranging from 2.73–2.77 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Lu3+ atom.

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Materials Data on K2NaGaBr6 by Materials Project

K2NaGaBr6 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 GaBr6 octahedra. All K–Br bond lengths are 3.87 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 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 KBr12 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 K1+, one Na1+, and one Ga3+ atom.

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Materials Data on Y3CBr3 by Materials Project

Y3CBr3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Y3CBr3 sheets oriented in the (0, 0, 1) direction. Y is bonded to two equivalent C and three equivalent Br atoms to form a mixture of edge and corner-sharing YC2Br3 square pyramids. Both Y–C bond lengths are 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.84–2.94 Å. C is bonded to six equivalent Y atoms to form edge-sharing CY6 octahedra. Br is bonded in a distorted T-shaped geometry to three equivalent Y atoms.

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Materials Data on Cs2InGaBr6 by Materials Project

Cs2InGaBr6 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 GaBr6 octahedra. All Cs–Br bond lengths are 4.05 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 2.74 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 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 Ga–Br bond lengths are 2.99 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Ga3+ atom.

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Materials Data on KNi(BrO2)3 by Materials Project

KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

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Materials Data on K2ScInBr6 by Materials Project

K2ScInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 ScBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 4.10 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.66 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.13 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one In1+ atom.

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Materials Data on Pr3PBr3 by Materials Project

Pr3PBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent P and four equivalent Br atoms to form a mixture of edge and corner-sharing PrP2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–P bond lengths are 2.84 Å. There are two shorter (3.09 Å) and two longer (3.16 Å) Pr–Br bond lengths. P is bonded to six equivalent Pr atoms to form edge-sharing PPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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Materials Data on TlHg5Br11 by Materials Project

Hg5TlBr11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlBr11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.54 Å) Hg–Br bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.48–4.08 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing BrTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom.

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Materials Data on Rb2(NbBr3)3 by Materials Project

Rb2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–3.96 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.84 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.89 Å. There are six 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 two Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the fourth Br1- site, Br1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing BrRb3Nb tetrahedra. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom.

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