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HoBr2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Br atoms to form a mixture of corner and edge-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.88 Å) and two longer (2.91 Å) Ho–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Ho atoms.
CsLa2Br7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.90–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.01–3.09 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.99–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms.
Cs2TlSbBr6 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 SbBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.17 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 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 Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Sb3+ atom.
Cs2NdAgBr6 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 NdBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Br bond lengths are 2.89 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Nd3+, and one Ag1+ atom.
HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four mercuric bromide molecules; two C4NBr clusters; and two C4NBr ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.28 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each C4NBr ribbon, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.25 Å. The C–N bond length is 1.25 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.81 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.24 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 2.60 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a linear geometry to two C1+ atoms.
CuIn2Se3Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with eight InSe3Br tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. The Cu–Br bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Se bond lengths. The In–Br bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. The In–Br bond length is 2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.
Ba2HBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HBr2 cluster. Ba is bonded in a linear geometry to one H and one Br atom. The Ba–H bond length is 2.50 Å. The Ba–Br bond length is 2.87 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Br is bonded in a single-bond geometry to one Ba atom.
Ce3PBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent P and four equivalent Br atoms to form a mixture of edge and corner-sharing CeP2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Ce–P bond lengths are 2.82 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Ce–Br bond lengths. P is bonded to six equivalent Ce atoms to form edge-sharing PCe6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms.
Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.53 Å. There are one shorter (3.33 Å) and one longer (3.50 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.55 Å. There are one shorter (3.35 Å) and one longer (3.45 Å) Ba–Br bond lengths. Sn2+ is bonded to five S2- and one Br1- atom to form distorted SnS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. The Sn–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one SnS5Br octahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent SnS5Br octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four equivalent Ba2+, one Sn2+, and one Ge4+ atom to form distorted corner-sharing SBa4SnGe octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.
K2AuSbBr6 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 SbBr6 octahedra. All K–Br bond lengths are 3.97 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent SbBr6 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. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 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 Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au1+, and one Sb3+ atom.
K2HgBiBr6 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 HgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All K–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 BiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Bi3+ atom.
HgCdSBr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.52 Å) and two longer (3.74 Å) Hg–Br bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.89 Å) Hg–Br bond lengths. Cd2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing CdS2Br4 square pyramids. Both Cd–S bond lengths are 2.81 Å. There are a spread of Cd–Br bond distances ranging from 3.02–3.67 Å. S2- is bonded in a rectangular see-saw-like geometry to two Hg1+ and two equivalent Cd2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Hg1+ and four equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded to eight Hg1+ and four equivalent Cd2+ atoms to form distorted face-sharing BrCd4Hg8 cuboctahedra.
Rb3MnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (3.86 Å) and eight longer (3.92 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.41–3.77 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.48 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to six Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
Ca2HBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2HBr2 cluster. Ca is bonded in a linear geometry to one H and one Br atom. The Ca–H bond length is 2.10 Å. The Ca–Br bond length is 2.54 Å. H is bonded in a linear geometry to two equivalent Ca atoms. Br is bonded in a single-bond geometry to one Ca atom.
Cs2NaGaBr6 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 NaBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.95 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.59 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ga3+ atom.
SrBiO2Br(BiOBr)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOBr sheets oriented in the (0, 0, 1) direction and two SrBiO2Br sheets oriented in the (0, 0, 1) direction. In each BiOBr sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Br bond lengths are 3.31 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.39 Å. All Bi–Br bond lengths are 3.17 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2Br sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. All Sr–Br bond lengths are 3.26 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSr2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
Cs5Tc6S8Br7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are two shorter (3.82 Å) and two longer (3.88 Å) Cs–S bond lengths. There are a spread of Cs–Br bond distances ranging from 3.42–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Br1- atoms. All Cs–S bond lengths are 3.70 Å. All Cs–Br bond lengths are 4.03 Å. Tc3+ is bonded to four S2- and one Br1- atom to form edge-sharing TcS4Br square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. The Tc–Br bond length is 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three equivalent Tc3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Cs1+ atoms.
Gd3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Gd is bonded to two equivalent B and four equivalent Br atoms to form a mixture of corner and edge-sharing GdB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Gd–B bond lengths are 2.63 Å. There are two shorter (2.97 Å) and two longer (3.09 Å) Gd–Br bond lengths. B is bonded to six equivalent Gd atoms to form edge-sharing BGd6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Gd atoms.