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DOE OSTI2020

Materials Data on CsTm(NbBr3)6 by Materials Project

CsTm(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 (4.06 Å) and six longer (4.12 Å) Cs–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tm–Br bond lengths are 2.81 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TmBr6 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 2.61–2.98 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 Tm3+, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbNb4Br11 by Materials Project

RbNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.73–4.11 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted face and edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.81 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.65–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te3H9Br13O4 by Materials Project

H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2NaTlBr6 by Materials Project

K2NaTlBr6 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 TlBr6 octahedra. All K–Br bond lengths are 4.01 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent TlBr6 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. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 2.77 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Tl3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2NaUBr6 by Materials Project

Cs2NaUBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pa-3 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 UBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.03–4.24 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent UBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Br bond lengths are 2.96 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All U–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3IrBr3 by Materials Project

Pr3IrBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Ir and four equivalent Br atoms to form a mixture of edge and corner-sharing PrIr2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. Both Pr–Ir bond lengths are 2.86 Å. There are two shorter (3.13 Å) and two longer (3.26 Å) Pr–Br bond lengths. Ir is bonded to six equivalent Pr atoms to form edge-sharing IrPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn3B7BrO13 by Materials Project

Zn3B7O13Br crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. The Zn–Br bond length is 2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. The Zn–Br bond length is 2.63 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. The Zn–Br bond length is 2.65 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Br1- is bonded in a 3-coordinate geometry to three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9PtC3Br by Materials Project

PtC3H9Br crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four PtC3H9Br clusters. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. All Pt–Br bond lengths are 2.73 Å. In the second Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Br bond lengths. In the third Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. There are a spread of Pt–Br bond distances ranging from 2.70–2.74 Å. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pt2- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pt2- atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2HgSbBr6 by Materials Project

Cs2HgSbBr6 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 SbBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 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 Hg–Br bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 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 Sb–Br bond lengths are 2.81 Å. Br1- is bonded to four equivalent Cs1+, one Hg1+, and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4HgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on LiBrO by Materials Project

LiOBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 1.95 Å. There are two shorter (2.73 Å) and two longer (2.95 Å) Li–Br bond lengths. O is bonded in a linear geometry to two equivalent Li atoms. Br is bonded in a distorted rectangular see-saw-like geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiCeBr6 by Materials Project

K2LiCeBr6 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 LiBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All K–Br bond lengths are 3.97 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.72 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KBiBr6 by Materials Project

Cs2KBiBr6 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 BiBr6 octahedra. All Cs–Br bond lengths are 4.27 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 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 K–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 KBr6 octahedra and faces with eight equivalent CsBr12 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 Cs1+, one K1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu(NbBr3)6 by Materials Project

CsLu(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 (4.14 Å) Cs–Br bond lengths. Lu3+ is bonded to six equivalent Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Lu–Br bond lengths are 2.80 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LuBr6 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 2.61–3.01 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 1-coordinate geometry to one Cs1+, one Lu3+, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Br2N3Cl by Materials Project

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.84 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.44 Å. Both Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded to three N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pu2Br2O by Materials Project

Pu2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pu2OBr2 cluster. Pu is bonded in a linear geometry to one O and one Br atom. The Pu–O bond length is 2.05 Å. The Pu–Br bond length is 2.64 Å. O is bonded in a linear geometry to two equivalent Pu atoms. Br is bonded in a single-bond geometry to one Pu atom.

36 MATERIALS SCIENCE↗
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Materials Data on InC4Br7N4 by Materials Project

InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy(BrO2)3 by Materials Project

Dy(O2Br)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Dy(O2Br)3 sheet oriented in the (0, 1, 0) direction. Dy3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.77 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗