Li-ion conductivity in Li[subscript 2]OHCl[subscript 1;#8722;x]Br[subscript x] solid electrolytes: g
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Lee, Hyeon Jeong↗
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Engineered π⋯π interactions favour supramolecular dimers X@[FeL 3 ] 2 (X = Cl, Br, I): solid state and solution structure
The engineered supramolecular recognition of coordination complexes achieved by ligand design is shown in the solid state and in solution via X-ray diffraction and paramagnetic H-NMR spectroscopy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Far-infrared absorption of undoped and Br-doped carbon nanofiber powder in stacked-cup cone configuration
In this study, we performed room-temperature far-infrared (40–650cm –1 ) transmission measurements on undoped and bromine-doped powder samples of carbon nanofibers in stacked-cup cone geometry. The transmission spectra show enhanced transmittance after bromine doping and all spectra were fit to a Drude-Lorentz (DL) model. A decreased metallic conductivity along with a redshift of the lowest semiconducting gap was found with doped samples. A significant decrease in the scattering rate upon heavy doping has been qualitatively explained as partial ordering of intercalated dopant ions. Absorption spectra were derived from the transmission spectra under the assumption of nondispersive reflectance and subsequently compared with DL-model-derived spectra. The free-carrier density of the n -type powder and the electronic mean free path were estimated and compared with reported values for single-walled nanotubes and pyrolytic graphite.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Thermal Contributions to the Local and Long-Range Structural Disorder in CH 3 NH 3 Pb Br 3
Not Available
Weadock, Nicholas J. (ORCID:0000000211787641)↗
Activator-doped Hg 2 Br 2 as next generation high performance scintillator for high energy physics research and other scientific and imaging applications
Existing COTS inorganic scintillators all have the characteristic of being very good at certain desirable properties, but not sufficient at other desirable properties for HEP. The demand for suitable scintillators (with regards to both scintillation detector properties and suitable pricing), to be used for modern intensities frontier (Mu2e-II), energy frontier (High luminosity large hadron collider) and future e+e- collider projects (aimed as Higgs bosons factory, such as the International Linear Collider (ILC) and the Future Circular Collider (FCC) are putting even higher challenges on crystal scintillators.In this work, we report the development of a novel high-performance scintillators that can address the issues associated with existing scintillators, the activator doped Hg2Br2. Initial results are very encouraging on the detection of gamma and alpha particles using a solid-state photomultiplier (SSPM). The responses have been stable and repeatable. Hg2Br2 also has many advantages over existing COTS scintillators such as: high density, bright, fast, good energy resolution, no intrinsic radiation, radiation hard and cost-effectiveness. Here, we present here why Hg2Br2 is the next generation scintillator for high energy physics experiments as well as other scientific and imaging applications such as planetary science and medical imaging.
36 MATERIALS SCIENCE↗
Soil Water Percolation Flux, April 2017 to March 2019, BR-Ma2, Manaus
Soil water percolation flux measurements derived from six passive wick flux meters across three topographic positions (valley, slope and plateau). Data has been processed to compute the mean for each topographic position where two flux meters were installed at each topographic position. Missing data represented a few percent of the total data set and were filled using two approaches. In the event one of the flux meters malfunctioned, we used data from the other sensor from the same topographic position without averaging. When both sensors were not working, such as during the period from September to October 2017 for the slope and valley and July 2018 for the plateau, data was filled using a nonlinear regression model that was based on local precipitation data and coefficients that were empirically derived for each topographic position. The metadata tab included in the .csv has additional information on locations where the sensors were installed, and other installation/maintenance details. Contact ksolander@lanl.gov if you need to use this dataset for additional information.
54 ENVIRONMENTAL SCIENCES↗
Soil Water Percolation Chemistry, April 2017 to March 2019, BR-Ma2, Manaus
Soil water percolation chemistry including major cations, anions and isotope geochemistry. Samples were collected from six passive wick flux meters across three topographic positions (valley, slope and plateau). Data has been processed to compute the monthly mean for each topographic position where two flux meters were installed at each topographic position. All samples were processed at the Geology, Geochemistry and Geomaterials Research Laboratory (GGRL) in Los Alamos, NM USA. The metadata tab included in the .csv has additional information on locations where the sensors were installed, and other installation/maintenance details. Contact ksolander@lanl.gov if you need to use this dataset for additional information.
54 ENVIRONMENTAL SCIENCES↗
Fabrication of Low-Cost Large-Volume Ceramic A 2 HfX 6 (A= Cs or Tl, X = Cl, Br, or I) Scintillators for Gamma Ray Detection (SBIR Phase I Final Technical Report)
Scintillator crystals play an important role in the radiation detection field. Widespread use of scintillators as gamma-ray detectors is largely generated by their extensive availability and tunable properties, such high light output, high stopping power (Z eff ), fast decay time, and good proportionality. Additionally, the cost for manufacturing a scintillation detector like NaI:Tl is usually considerably lower than the cost for manufacturing a semiconductor detector like CdZnTe. Because there is no such thing as an ideal scintillation material, an application requiring certain detection characteristics may incorporate a scintillator tailored to its specific properties. The vast variety of applications and requirements necessitates more research into new scintillation materials and/or better methods of producing existing materials.The goal of this project was to grow low cost and environmentally stable inorganic transparent ceramic scintillators with excellent gamma ray resolution, excellent energy proportionality, excellent detection efficiency due to high density (>5 g/cm 3 ) and very high Z eff (55-80), and good light yields (>40,000 ph/MeV). In Phase I Xtallized Intelligence, Inc. (XI, Inc) developed a novel ceramic fabrication technique to produce low cost and environmentally stable highly efficient inorganic transparent ceramic scintillators of various dimensions. XI, Inc., collaborating with Fisk University (Fisk), investigated the scintillation properties of these new ceramic scintillators and compared them to in their single crystal counterparts. The results of this Phase I project show that successful production of high-quality inorganic halide ceramic scintillators Cs 2 HfCl 6 (CHC) and Tl 2 HfCl 6 (THC). Both ceramic CHC and THC scintillators have achieved good performance close to the performance of their single crystal counterparts. Fabricating these inorganic ceramic scintillators mitigate many issues encountered during conventional bulk crystal growth by melt methods. Additional benefits of the ceramic fabrication technique include high production yield, low production cost, fast production time, and no material waste Inorganic transparent ceramic scintillators produced in this project will enhance cost effectiveness at the instrument level based on low projected cost of the proposed compounds, as much smaller crystal sizes would be required to achieve similar efficiency as current radioisotope identification devices (RIID’s) used in homeland security applications as well as spectrometers in high energy physics applications.
36 MATERIALS SCIENCE↗
Materials Data on Bi34Ir3Br37 by Materials Project
Bi34Ir3Br37 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one bismuth molecule and one Ir3Bi33Br37 sheet oriented in the (0, 0, 1) direction. In the Ir3Bi33Br37 sheet, there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are five shorter (2.72 Å) and one longer (2.73 Å) Ir–Bi bond lengths. In the second Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.70–2.73 Å. In the third Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.71–2.73 Å. There are thirty-three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.11 Å. The Bi–Br bond length is 3.20 Å. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Br atom. The Bi–Br bond length is 3.14 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.07 Å. In the fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.03 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.19 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.19 Å. The Bi–Br bond length is 3.31 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to three Bi and one Br atom. There are two shorter (3.03 Å) and one longer (3.11 Å) Bi–Bi bond lengths. The Bi–Br bond length is 3.28 Å. In the ninth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the tenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.04 Å. In the eleventh Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.94–3.06 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one Br atom. Both Bi–Bi bond lengths are 3.03 Å. The Bi–Br bond length is 3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to one Bi atom. In the fourteenth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.03 Å. In the fifteenth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.30 Å. In the sixteenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.01 Å. In the seventeenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.02 Å. In the eighteenth Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr4 square pyramids, a faceface with one BiIrBr5 pentagonal pyramid, and a faceface with one BiIrBr4 square pyramid. There are a spread of Bi–Br bond distances ranging from 2.96–3.28 Å. In the nineteenth Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.06 Å. In the twentieth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.09 Å. In the twenty-first Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with three BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 3.05–3.40 Å. In the twenty-second Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.11 Å. In the twenty-third Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.05 Å. In the twenty-fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are two shorter (2.99 Å) and two longer (3.01 Å) Bi–Br bond lengths. In the twenty-fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the twenty-sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.02 Å. In the twenty-seventh Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-eighth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr5 pentagonal pyramids, and edges with two BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.10 Å. In the twenty-ninth Bi site, Bi is bonded to one Ir and four Br atoms to form distorted BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, edges with two BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 2.97–3.15 Å. In the thirtieth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the thirty-first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 2.91 Å. In the thirty-second Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.09 Å. In the thirty-third Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.21 Å. There are thirty-seven inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the ninth Br site, Br is bonded in a distorted L-shaped geometry to three Bi atoms. In the tenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eleventh Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the sixteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventeenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the nineteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twentieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-second Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-seventh Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the twenty-eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-ninth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirtieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-sixth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh Br site, Br is bonded in a distorted trigonal planar geometry to three Bi atoms.
36 MATERIALS SCIENCE↗
Materials Data on Cs2BaTa6(Br5O)3 by Materials Project
Cs2BaTa6(OBr5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the fourth Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.72 Å. In the ninth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the tenth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eleventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.98 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. There are twenty-nine inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the ninth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the tenth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eleventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the twelfth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the thirteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fourteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fifteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the seventeenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the eighteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the nineteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twentieth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-first Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-second Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-third Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-ninth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.
36 MATERIALS SCIENCE↗
Materials Data on Nb24I35Br9 by Materials Project
Nb24I35Br9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.90–2.94 Å. The Nb–Br bond length is 2.82 Å. In the second Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.90–2.92 Å. The Nb–Br bond length is 2.84 Å. In the third Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are three shorter (2.88 Å) and one longer (2.89 Å) Nb–I bond lengths. The Nb–Br bond length is 2.84 Å. In the fourth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. The Nb–Br bond length is 2.86 Å. In the fifth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.94 Å. The Nb–Br bond length is 2.84 Å. In the sixth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.95 Å. The Nb–Br bond length is 2.86 Å. In the seventh Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.94 Å. The Nb–Br bond length is 2.87 Å. In the eighth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.91 Å. The Nb–Br bond length is 2.81 Å. In the ninth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.92 Å. The Nb–Br bond length is 2.85 Å. In the tenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are three shorter (2.88 Å) and one longer (2.91 Å) Nb–I bond lengths. The Nb–Br bond length is 2.85 Å. In the eleventh Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. The Nb–Br bond length is 2.80 Å. In the twelfth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.92 Å. The Nb–Br bond length is 2.85 Å. In the thirteenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.97 Å. In the fourteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.92 Å. The Nb–Br bond length is 2.84 Å. In the fifteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.92 Å. The Nb–Br bond length is 2.81 Å. In the sixteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. The Nb–Br bond length is 2.83 Å. In the seventeenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the eighteenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.01 Å. In the nineteenth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.93 Å. The Nb–Br bond length is 2.85 Å. In the twentieth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.99 Å. In the twenty-first Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.90 Å. The Nb–Br bond length is 2.86 Å. In the twenty-second Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.91 Å. The Nb–Br bond length is 2.86 Å. In the twenty-third Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.98 Å. In the twenty-fourth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.95 Å. There are thirty-five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirteenth I site, I is bonded in a 4-coordinate geometry to three Nb atoms. In the fourteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixteenth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the seventeenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the nineteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twentieth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-third I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-eighth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-ninth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirtieth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the second Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the third Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the fifth Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the sixth Br site, Br is bonded in a distorted bent 120 degrees geometry to two Nb atoms. In the seventh Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms.
36 MATERIALS SCIENCE↗
Materials Data on Re3Br7 by Materials Project
Re3Br7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Br7 clusters. there are six inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to one Re and four Br atoms. The Re–Re bond length is 2.31 Å. There are a spread of Re–Br bond distances ranging from 2.48–3.21 Å. In the second Re site, Re is bonded in a 3-coordinate geometry to three Re and four Br atoms. There are a spread of Re–Re bond distances ranging from 2.31–2.73 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.88 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to three Re and four Br atoms. The Re–Re bond length is 2.65 Å. There are a spread of Re–Br bond distances ranging from 2.49–2.78 Å. In the fourth Re site, Re is bonded in a 3-coordinate geometry to two Re and four Br atoms. There are a spread of Re–Br bond distances ranging from 2.49–3.24 Å. In the fifth Re site, Re is bonded in a distorted see-saw-like geometry to four Br atoms. There are a spread of Re–Br bond distances ranging from 2.44–2.58 Å. In the sixth Re site, Re is bonded in a 3-coordinate geometry to one Re and four Br atoms. There are a spread of Re–Br bond distances ranging from 2.48–3.19 Å. There are fourteen inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Re atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the third Br site, Br is bonded in a distorted single-bond geometry to three Re atoms. In the fourth Br site, Br is bonded in a single-bond geometry to one Re atom. In the fifth Br site, Br is bonded in a single-bond geometry to one Re atom. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the ninth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the tenth Br site, Br is bonded in a 1-coordinate geometry to three Re atoms. In the eleventh Br site, Br is bonded in a single-bond geometry to one Re atom. In the twelfth Br site, Br is bonded in a single-bond geometry to one Re atom. In the thirteenth Br site, Br is bonded in a single-bond geometry to one Re atom. In the fourteenth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms.
36 MATERIALS SCIENCE↗
Materials Data on KIBr2O by Materials Project
KOIBr2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.78 Å. In the second K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.79 Å. In the third K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.38–3.49 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.39–3.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.72 Å. In the second I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.75 Å. In the third I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.73 Å. In the fourth I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.91 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one O, and one I atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K, one O, and one I atom. In the third Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fourth Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fifth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the sixth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the seventh Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom.
36 MATERIALS SCIENCE↗
Materials Data on Bi7RhBr8 by Materials Project
RhBi7Br8 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RhBi7Br8 clusters. Rh is bonded in a pentagonal bipyramidal geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.73–2.76 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Bi–Br bond lengths. In the second Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.87–3.11 Å. In the third Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.10 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.79 Å. In the fifth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.80 Å. In the sixth Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Bi–Br bond lengths. In the seventh Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) Bi–Br bond lengths. There are eight inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms.
36 MATERIALS SCIENCE↗
Materials Data on InSnBr3 by Materials Project
InIn15(SnBr3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one In15(SnBr3)16 framework. In the In15(SnBr3)16 framework, there are fifteen inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.44–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.45–3.55 Å. In the fourth In1+ site, In1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.48 Å. In the fifth In1+ site, In1+ is bonded in a 2-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.06–3.48 Å. In the sixth In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the seventh In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.41 Å. In the eighth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.45 Å. In the ninth In1+ site, In1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.38–3.59 Å. In the tenth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.46 Å. In the eleventh In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.15 Å) and one longer (3.22 Å) In–Br bond lengths. In the twelfth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) In–Br bond lengths. In the thirteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) In–Br bond lengths. In the fourteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.54 Å. In the fifteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.10 Å) and one longer (3.14 Å) In–Br bond lengths. There are sixteen inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Br1- atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.19 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.14 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Sn–Br bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.75–3.16 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.82–3.18 Å. In the seventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.26 Å. In the eighth Sn2+ site, Sn2+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.16 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.70–3.21 Å. In the tenth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.71–3.21 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.27 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.18 Å. In the thirteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.78–3.34 Å. In the fourteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are two shorter (2.72 Å) and one longer (3.09 Å) Sn–Br bond lengths. In the fifteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.79–3.19 Å. In the sixteenth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–3.31 Å. There are forty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one In1+ and one Sn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms. In the twentieth Br1- site, Br1- is bonded in a tetrahedral geometry to two In1+ and two Sn2+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted water-like geometry to one In1+ and two Sn2+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two In1+ and two Sn2+ atoms. In the thirtieth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the thirty-second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the thirty-fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-eighth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the thirty-ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the fortieth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the forty-first Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the forty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the forty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the forty-seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the forty-eighth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.
36 MATERIALS SCIENCE↗
Materials Data on IrRhBr6N5Cl by Materials Project
IrRhN5Br6Cl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two IrRhN5Br6Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.44–2.57 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.45–2.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 6-coordinate geometry to five N+1.40- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.73–2.07 Å. The Rh–Cl bond length is 2.53 Å. In the second Rh3+ site, Rh3+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Rh–N bond distances ranging from 1.74–2.04 Å. There are seven inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the second N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Rh3+ and one Br atom. The N–Br bond length is 1.91 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Rh3+ and one Br atom. The N–Br bond length is 2.40 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Rh3+ and two equivalent Br atoms. Both N–Br bond lengths are 1.99 Å. In the fifth N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to two equivalent Br atoms. Both N–Br bond lengths are 1.93 Å. In the seventh N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the second Br site, Br is bonded in a bent 120 degrees geometry to one Ir5+ and one N+1.40- atom. In the third Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the fifth Br site, Br is bonded in a distorted trigonal non-coplanar geometry to one Ir5+ and two equivalent N+1.40- atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the seventh Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ atom. In the eighth Br site, Br is bonded in an L-shaped geometry to one Ir5+ and one N+1.40- atom. In the ninth Br site, Br is bonded in a distorted trigonal planar geometry to one Ir5+ and two equivalent N+1.40- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+1.40- atom.
36 MATERIALS SCIENCE↗
Materials Data on Sc19(RuBr7)4 by Materials Project
Sc19(RuBr7)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.58 Å. There are a spread of Sc–Br bond distances ranging from 2.68–3.15 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.54 Å. There are a spread of Sc–Br bond distances ranging from 2.78–3.19 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.53 Å. There are a spread of Sc–Br bond distances ranging from 2.80–3.18 Å. In the fourth Sc site, Sc is bonded to three equivalent Ru and three equivalent Br atoms to form edge-sharing ScRu3Br3 octahedra. All Sc–Ru bond lengths are 2.68 Å. All Sc–Br bond lengths are 2.90 Å. In the fifth Sc site, Sc is bonded to three Ru and three Br atoms to form edge-sharing ScRu3Br3 octahedra. There are one shorter (2.66 Å) and two longer (2.69 Å) Sc–Ru bond lengths. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Br bond lengths. In the sixth Sc site, Sc is bonded to six Br atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.66–2.79 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. In the second Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fourth Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Sc atoms. In the seventh Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Sc atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.
36 MATERIALS SCIENCE↗