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The objective of the research supported by this grant was the development of a new instrument to both further the technology of small, lightweight instruments for robotic aircraft and to achieve the ability to detect ClONO2, NO2, ClO and BrO from the NASA ER-2 aircraft. All of these objectives were accomplished.
The objective of the research was the development of a new small, lightweight instrument for the detection of ClONO2, NO2, ClO, and BrO, carried aboard a robotic aircraft, specifically the NASA ER-2. The schematic of the instrument is shown. Some of the observations which this instrument is designed to make are discussed. The observations of the instrument during the Photochemistry of Ozone Loss in the Arctic Region in Summer (POLARIS) mission are also reviewed.
Pb3O2Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.
Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.
Sr2CuO2Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2CuO2Br2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.62 Å. All Sr–Br bond lengths are 3.19 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Br bond lengths are 3.18 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu2+ atom.
Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.99–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.40 Å) and one longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.08–3.56 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are a spread of Pb–Br bond distances ranging from 3.12–3.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and two equivalent Br1- atoms. There are one shorter (3.52 Å) and one longer (3.59 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Pb2+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
RhC3As3H9(OBr)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RhC3As3H9(OBr)3 clusters. Rh3+ is bonded to three As3- and three Br1- atoms to form RhAs3Br3 octahedra that share corners with three CAsH3 tetrahedra. All Rh–As bond lengths are 2.39 Å. There are one shorter (2.55 Å) and two longer (2.56 Å) Rh–Br bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 55°. The C–As bond length is 1.94 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.94 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. There are nine 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom.
(ZnBr3)2Zn(H2O)6 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two ZnBr3 clusters and two zinc hexahydrate molecules. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
BaH4(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- and six equivalent Br1- atoms. There are two shorter (2.83 Å) and two longer (2.94 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.42–3.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ atoms.
Mg(H2O)6(ZnBr3)2 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two ZnBr3 clusters. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.49 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
Ca(H2O)6(ZnBr3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Ca(H2O)6 clusters and four ZnBr3 clusters. In each Ca(H2O)6 cluster, Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ca–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each ZnBr3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.39–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.40–2.51 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.
Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and five Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.41–3.84 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.66 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) Ba–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted pentagonal planar geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Br bond distances ranging from 3.42–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ba–O bond lengths. There are two shorter (3.80 Å) and one longer (3.87 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.40 Å. There are a spread of Ba–Br bond distances ranging from 3.53–3.97 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.
WO2Br2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Br2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing WBr2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. Both W–Br bond lengths are 2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a distorted single-bond geometry to one W6+ atom.
Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
Ba3BO3Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.92 Å. There are a spread of Ba–Br bond distances ranging from 3.49–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.79 Å. There are a spread of Ba–Br bond distances ranging from 3.44–3.90 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven Br1- atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.32–3.84 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.38–3.78 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.76 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.56 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.58 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to six Ba2+ and two O2- atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
Sr2CuO2Br2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing SrBr2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Br bond lengths are 3.29 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.47 Å. O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. Br1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms.