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Li2OBr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.80 Å. O is bonded in a square co-planar geometry to four equivalent Li atoms. Br is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
K2HgGaBr6 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 GaBr6 octahedra. All K–Br bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 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 Hg–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 HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.63 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg1+, and one Ga3+ atom.
(Mo2P2O13)4(N2)4PO4N4Br crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of eight ammonia molecules; one phosphoric acid molecule; one N4Br cluster; and two Mo2P2O13 sheets oriented in the (0, 0, 1) direction. In the N4Br cluster, N is bonded in a single-bond geometry to one Br atom. The N–Br bond length is 2.17 Å. Br is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. In each Mo2P2O13 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Mo and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom.
CsW3Br7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent WBr5 square pyramids and faces with six equivalent WBr5 square pyramids. There are six shorter (3.92 Å) and six longer (4.14 Å) Cs–Br bond lengths. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four equivalent WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.63–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent W2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.
Cs2PrCuBr6 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 PrBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.99 Å. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Br bond lengths are 2.92 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent PrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Pr3+, and one Cu1+ atom.
Cs2LiTlBr6 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 LiBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 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 Li–Br bond lengths are 2.80 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Tl3+ atom.
KSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.18–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.27 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted BrK2Sr2 trigonal pyramids that share corners with six BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrK2Sr2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with eight BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, an edgeedge with one BrK2Sr3 square pyramid, edges with two equivalent BrSr4 tetrahedra, edges with two equivalent BrK2Sr2 trigonal pyramids, and a faceface with one BrK2Sr3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with four equivalent BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, an edgeedge with one BrSr4 tetrahedra, an edgeedge with one BrK2Sr2 trigonal pyramid, and a faceface with one BrK2Sr3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with six BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrSr4 tetrahedra.
Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.63–3.12 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.
ZrBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrBr sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.79 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.
Pr3CBr3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent C and four equivalent Br atoms to form a mixture of distorted edge and corner-sharing PrC2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. Both Pr–C bond lengths are 2.66 Å. There are two shorter (3.03 Å) and two longer (3.15 Å) Pr–Br bond lengths. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
K2ScAuBr6 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 ScBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 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 Sc–Br bond lengths are 2.66 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.84 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Sc3+, and one Au1+ atom.
Cs3CdBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (4.07 Å) and eight longer (4.09 Å) Cs–Br bond lengths. Cd2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Cd–Br bond lengths are 2.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
Cs2AuSbBr6 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 AuBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–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 SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.84 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.84 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing BrCs4SbAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
K2LiTlBr6 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 TlBr6 octahedra. All K–Br bond lengths are 3.89 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 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 Li–Br bond lengths are 2.73 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Tl3+ atom.
Mo2O3Br8(C)3C2NC3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four ch3nc molecules; twelve methane molecules; and four Mo2O3Br8 clusters. In each Mo2O3Br8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The O–Br bond length is 3.53 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom.
Cs3Tl2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.02–4.06 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent TlBr6 octahedra. There are six shorter (3.95 Å) and six longer (4.02 Å) Cs–Br bond lengths. Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with three equivalent TlBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.97 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.
Cs2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-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 TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.82 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom.
Rb2CeCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent CeBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Rb–Br bond lengths are 3.95 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ce3+, and one Cu1+ atom.