Periodic Tendril Perversion and Helices in the AMoO(2)F(3) (A = K, Rb, NH4, Tl) Family
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Hancock, Justin C.↗
SEARCH · Engineering Papers
Results for “Tl”
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Growth of ultra-high purity NaI(Tl) crystals for dark matter searches
Not Available
Suerfu, Burkhant (ORCID:0000000302597392)↗
Using parity-nonconserving spin-spin coupling to measure the Tl nuclear anapole moment in a TlF molecular beam
Not Available
Blanchard, John W. (ORCID:0000000216216637)↗
Performance of CsI:Tl Cyrstal with a Spectrum Matching Photomultiplier Tube
This report documents an effort to improve the energy resolution for a thallium doped cesium iodide (CsI:T1) scintillator paired with a spectrum matching photomultiplier tube (PMT). A comparison of the differences in the pulse height spectra from thallium doped (CsI:T1) and sodium doped (CsI:Na) single crystals with PMTs of different spectrum responses was performed. Results show that energy resolution of the detector only improves 0.5% at room temperature when these scintillators are coupled with a spectrum matching PMT. Based on a spectrum matching PMT, the best results for energy resolution are 7.39% and 7.88% for CsI:T1 and CsI:Na scintillators, respectively. The improvement is primarily attributed to the increase of photon statistics from the increase of photons (N) being detected in the spectrum matching PMT. Other factors, such as optical quantum yield and non-proportionality of the CsI:T1 and CsI:Na crystals, that can affect the energy resolution were also studied and reported. The results indicate that although the use of a spectrum matching PMT enhances the photon statistics, it also exacerbates the nonproportionality response. Consequently, a promised improvement on energy resolution due solely to photon statistics was not fully realized.
36 MATERIALS SCIENCE↗
Characterizing the energy resolution of the MicroBooNE LArTPC at the MeV scale using monoenergetic features of 208-Tl decays
A proper understanding of the capabilities and fidelity of low-energy reconstruction is crucial for taking advantage of MeV-scale neutrino physics opportunities in LArTPCs. This poster will present an analysis resulting in the first-ever demonstration of LArTPC energy resolution in the MeV regime. A measurement of the resolution of energy reconstruction in the MicroBooNE LArTPC at ~1.5 MeV was performed using monoenergetic signals generated by 208Tl decay gamma-rays pair-producing in the detector. This study provides a pathway for MeV-scale monoenergetic energy calibrations in future LArTPC experiments.
Manuel Alves, Maria Gabriela [IIT, Chicago] (ORCID↗
Tl+-based and mixed halide A3B2X9-type scintillators
Inorganic halides (e.g., inorganic halide scintillators) of the general formula A3B2X9, including inorganic halides comprising thallium monovalent cations and/or combinations of different halides, are described. Radiation detectors including the inorganic halide scintillators and methods of using the detectors to detect high energy radiation are also described. In some cases, the scintillators can include a gadolinium cation, a boron cation, a lithium cation, a chloride ion, or combinations thereof and the scintillator can be used to detect neutrons.
Rutstrom, Daniel↗
Materials Data on Tl32Si8O37 by Materials Project
Tl32Si8O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Tl+1.31+ sites. In the first Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.60 Å. In the second Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.76 Å. In the third Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.78 Å. In the fourth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.68 Å. In the fifth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.65 Å. In the sixth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.67 Å. In the seventh Tl+1.31+ site, Tl+1.31+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.22 Å. In the eighth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.86 Å. In the ninth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.24 Å. In the tenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.65 Å. In the eleventh Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–3.06 Å. In the twelfth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.73 Å. In the thirteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.95 Å. In the fourteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–2.64 Å. In the fifteenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.62 Å. In the sixteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.16 Å. In the seventeenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.32 Å. In the eighteenth Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form distorted TlO4 trigonal pyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.61–2.74 Å. In the nineteenth Tl+1.31+ site, Tl+1.31+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.78 Å. In the twentieth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.67 Å. In the twenty-first Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.63 Å. In the twenty-second Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the twenty-third Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form TlO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.07–2.33 Å. In the twenty-fourth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.13–2.24 Å. In the twenty-fifth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.72 Å. In the twenty-sixth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.45–2.69 Å. In the twenty-seventh Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.02–2.89 Å. In the twenty-eighth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.58 Å. In the twenty-ninth Tl+1.31+ site, Tl+1.31+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Tl–O bond lengths. In the thirtieth Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form distorted TlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.14–2.25 Å. In the thirty-first Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.68 Å. In the thirty-second Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–3.06 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 tetrahedra and a cornercorner with one TlO4 trigonal pyramid. There is two shorter (1.64 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 tetrahedra and a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Tl+1.31+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Tl+1.31+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tl+1.31+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Tl+1.31+ atoms. In the nineteenth O2- site, O2- is bonded to four Tl+1.31+ atoms to form distorted corner-sharing OTl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Tl+1.31+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Tl+1.31+ and one Si4+ atom to form distorted corner-sharing OTl3Si tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+1.31+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+1.31+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom.
36 MATERIALS SCIENCE↗
Materials Data on K18Na46Tl31 by Materials Project
K18Na46Tl31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. There are two shorter (4.50 Å) and two longer (4.51 Å) K–K bond lengths. There are a spread of K–Na bond distances ranging from 4.03–4.15 Å. There are two shorter (4.02 Å) and two longer (4.03 Å) K–Tl bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. Both K–K bond lengths are 4.52 Å. There are a spread of K–Na bond distances ranging from 4.02–4.14 Å. There are a spread of K–Tl bond distances ranging from 4.02–4.06 Å. In the third K site, K is bonded in a 4-coordinate geometry to two equivalent K, ten Na, and four Tl atoms. Both K–K bond lengths are 4.27 Å. There are four shorter (4.12 Å) and six longer (4.17 Å) K–Na bond lengths. There are two shorter (4.02 Å) and two longer (4.08 Å) K–Tl bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to two equivalent K, ten Na, and five Tl atoms. Both K–K bond lengths are 4.26 Å. There are a spread of K–Na bond distances ranging from 4.12–4.17 Å. There are a spread of K–Tl bond distances ranging from 4.03–4.12 Å. There are nine inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.31 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.30 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.44 Å) Na–Tl bond lengths. In the fourth Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.47 Å) Na–Tl bond lengths. In the fifth Na site, Na is bonded in a 5-coordinate geometry to three K and five Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.63 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.31–3.63 Å. In the seventh Na site, Na is bonded in a 12-coordinate geometry to four K and four Tl atoms. There are two shorter (3.30 Å) and two longer (3.32 Å) Na–Tl bond lengths. In the eighth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.49 Å. In the ninth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are one shorter (3.35 Å) and three longer (3.47 Å) Na–Tl bond lengths. There are eleven inequivalent Tl sites. In the first Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.34 Å. In the second Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.35 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.36 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.34 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.37 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.38 Å. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the eighth Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the ninth Tl site, Tl is bonded in a distorted body-centered cubic geometry to seven Na and one Tl atom. The Tl–Tl bond length is 3.12 Å. In the tenth Tl site, Tl is bonded in a 7-coordinate geometry to seven Na atoms. In the eleventh Tl site, Tl is bonded in a 11-coordinate geometry to three equivalent K, six equivalent Na, and two equivalent Tl atoms.
36 MATERIALS SCIENCE↗
Materials Data on Tl8Cu4F11 by Materials Project
Cu4Tl8F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 2.03–2.33 Å. In the second Cu site, Cu is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.46 Å. In the third Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–F bond length. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.22 Å. In the fifth Cu site, Cu is bonded in a distorted L-shaped geometry to one Tl and two F atoms. The Cu–Tl bond length is 2.99 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Cu–F bond lengths. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.50 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–F bond length. In the eighth Cu site, Cu is bonded in a linear geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.66 Å. There are sixteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.61 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.78 Å. In the third Tl site, Tl is bonded in a distorted L-shaped geometry to two F atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to one F atom. The Tl–F bond length is 2.54 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.72 Å. In the sixth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.68–2.73 Å. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.41 Å) and one longer (2.70 Å) Tl–F bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.64 Å. In the ninth Tl site, Tl is bonded in a 4-coordinate geometry to one Cu and three F atoms. There are a spread of Tl–F bond distances ranging from 2.73–2.79 Å. In the tenth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.55–2.68 Å. In the eleventh Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.52 Å. In the twelfth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.67 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to five F atoms. There are a spread of Tl–F bond distances ranging from 2.61–2.76 Å. In the fourteenth Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.45 Å) and one longer (2.69 Å) Tl–F bond lengths. In the fifteenth Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.47 Å. In the sixteenth Tl site, Tl is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.63–2.74 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Cu atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Tl atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the fifth F site, F is bonded in a single-bond geometry to one Cu atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Cu and one Tl atom. In the seventh F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cu and two equivalent Tl atoms. In the ninth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the tenth F site, F is bonded in a water-like geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted rectangular see-saw-like geometry to one Cu and three Tl atoms. In the twelfth F site, F is bonded in a 4-coordinate geometry to one Cu and three Tl atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the seventeenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Cu and one Tl atom. In the nineteenth F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the twentieth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the twenty-first F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the twenty-second F site, F is bonded in a 2-coordinate geometry to one Cu and two Tl atoms.
36 MATERIALS SCIENCE↗
Materials Data on Nb3Tl3O10 by Materials Project
Nb3Tl3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are twelve inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.91 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.77 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the sixth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.90 Å. In the seventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.61–2.90 Å. In the eighth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.93 Å. In the ninth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the tenth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.76 Å. In the eleventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.93 Å. In the twelfth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the second O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-first O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the
36 MATERIALS SCIENCE↗
Materials Data on K6Tl17 by Materials Project
K6Tl17 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent K and eight Tl atoms. Both K–K bond lengths are 4.05 Å. There are a spread of K–Tl bond distances ranging from 3.77–3.87 Å. In the third K site, K is bonded in a 10-coordinate geometry to twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.92–4.21 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to one K and nine Tl atoms. The K–K bond length is 4.26 Å. There are a spread of K–Tl bond distances ranging from 3.66–3.99 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to four K and nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–4.12 Å. There are twelve inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.34–3.52 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.35–3.66 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.50 Å. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to two K and seven Tl atoms. There are one shorter (3.48 Å) and two longer (3.52 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to four K and eight Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.41 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.64 Å. In the seventh Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and five Tl atoms. The Tl–Tl bond length is 3.47 Å. In the eighth Tl site, Tl is bonded to four K and eight Tl atoms to form distorted TlK4Tl8 cuboctahedra that share corners with two equivalent TlK2Tl10 cuboctahedra and faces with four equivalent TlK4Tl8 cuboctahedra. In the ninth Tl site, Tl is bonded to four K and eight Tl atoms to form TlK4Tl8 cuboctahedra that share corners with two equivalent TlK4Tl8 cuboctahedra and faces with four TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.36 Å. In the tenth Tl site, Tl is bonded to two K and ten Tl atoms to form a mixture of distorted face and corner-sharing TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.39 Å. In the eleventh Tl site, Tl is bonded in a 4-coordinate geometry to four K and five Tl atoms. In the twelfth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and eight Tl atoms.
36 MATERIALS SCIENCE↗
Materials Data on Tl16O15F17 by Materials Project
Tl16O15F17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Tl–O bond distances ranging from 2.18–2.71 Å. The Tl–F bond length is 2.59 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to two O and six F atoms. There are one shorter (2.16 Å) and one longer (2.19 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.36–2.56 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to six O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.44 Å) and one longer (2.72 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 4-coordinate geometry to three O and two F atoms. There are two shorter (2.21 Å) and one longer (2.61 Å) Tl–O bond lengths. There are one shorter (2.23 Å) and one longer (2.26 Å) Tl–F bond lengths. In the fifth Tl site, Tl is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.34 Å. There are one shorter (2.42 Å) and one longer (2.53 Å) Tl–F bond lengths. In the sixth Tl site, Tl is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.54 Å. In the seventh Tl site, Tl is bonded in a distorted body-centered cubic geometry to two O and six F atoms. There are one shorter (2.18 Å) and one longer (2.34 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.32–2.61 Å. In the eighth Tl site, Tl is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.29 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.68 Å. In the ninth Tl site, Tl is bonded in a body-centered cubic geometry to one O and seven F atoms. The Tl–O bond length is 2.16 Å. There are a spread of Tl–F bond distances ranging from 2.20–2.51 Å. In the tenth Tl site, Tl is bonded in a 6-coordinate geometry to three O and three F atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Tl–O bond lengths. There are two shorter (2.30 Å) and one longer (2.42 Å) Tl–F bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to four Tl atoms. In the second O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two equivalent OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the fifth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with two equivalent FTl4 tetrahedra, corners with five OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the seventh O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with four FTl4 tetrahedra, corners with five OTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the eighth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five OTl4 tetrahedra, corners with six FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the ninth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the second F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with five OTl4 tetrahedra and corners with six FTl4 tetrahedra. In the third F site, F is bonded in a distorted water-like geometry to two Tl atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the fifth F site, F is bonded to four Tl atoms to form FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and an edgeedge with one FTl4 tetrahedra. In the sixth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with two OTl4 tetrahedra. In the seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to four Tl atoms. In the ninth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the tenth F site, F is bonded in a 2-coordinate geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms.
36 MATERIALS SCIENCE↗
Materials Data on K10Tl7 by Materials Project
K10Tl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.77–3.95 Å. In the second K site, K is bonded in a 2-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.54–3.92 Å. In the third K site, K is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of K–Tl bond distances ranging from 3.60–4.05 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.66–3.91 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of K–Tl bond distances ranging from 3.66–4.05 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.72–3.81 Å. In the seventh K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.59–4.00 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.74–4.09 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.75–4.07 Å. In the tenth K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.73–4.01 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.33 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are two shorter (3.33 Å) and one longer (3.34 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.27–3.40 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.30–3.54 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are one shorter (3.32 Å) and one longer (3.37 Å) Tl–Tl bond lengths. In the sixth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the seventh Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms.
36 MATERIALS SCIENCE↗
Materials Data on Cs10Tl6SiO4 by Materials Project
Cs10Tl6SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to three Tl and three O atoms. There are two shorter (4.37 Å) and one longer (4.43 Å) Cs–Tl bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.27 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.89–4.36 Å. There are one shorter (2.90 Å) and one longer (3.06 Å) Cs–O bond lengths. In the third Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 4.36–4.42 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a bent 150 degrees geometry to two Tl and two O atoms. There are one shorter (4.46 Å) and one longer (4.48 Å) Cs–Tl bond lengths. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–O bond lengths. In the fifth Cs site, Cs is bonded in a single-bond geometry to four Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.87–4.18 Å. The Cs–O bond length is 2.91 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.94–4.33 Å. The Cs–O bond length is 2.94 Å. In the seventh Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are two shorter (4.04 Å) and one longer (4.27 Å) Cs–Tl bond lengths. There are one shorter (3.04 Å) and one longer (3.09 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.99–4.45 Å. There are one shorter (3.03 Å) and one longer (3.08 Å) Cs–O bond lengths. In the ninth Cs site, Cs is bonded in a 4-coordinate geometry to two Tl and two O atoms. There are one shorter (4.39 Å) and one longer (4.49 Å) Cs–Tl bond lengths. There are one shorter (2.92 Å) and one longer (2.96 Å) Cs–O bond lengths. In the tenth Cs site, Cs is bonded in a 3-coordinate geometry to two Tl and two O atoms. There are one shorter (4.32 Å) and one longer (4.63 Å) Cs–Tl bond lengths. There are one shorter (2.89 Å) and one longer (2.96 Å) Cs–O bond lengths. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to four Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.12–3.60 Å. In the second Tl site, Tl is bonded in a 7-coordinate geometry to five Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.13–3.59 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. There are one shorter (3.12 Å) and one longer (3.16 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 11-coordinate geometry to seven Cs and four Tl atoms. There are one shorter (3.13 Å) and one longer (3.17 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 8-coordinate geometry to four Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom.
36 MATERIALS SCIENCE↗
Materials Data on Tl4P4N4O9 by Materials Project
Tl4P4N4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Tl+2.50+ sites. In the first Tl+2.50+ site, Tl+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.90 Å. In the second Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–3.09 Å. In the third Tl+2.50+ site, Tl+2.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 1.98–3.05 Å. In the fourth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.65–3.18 Å. In the fifth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.18 Å. In the sixth Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Tl–N bond length is 3.19 Å. There are a spread of Tl–O bond distances ranging from 2.43–2.71 Å. In the seventh Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Tl–N bond length is 3.19 Å. There are one shorter (2.34 Å) and two longer (2.65 Å) Tl–O bond lengths. In the eighth Tl+2.50+ site, Tl+2.50+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–3.26 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.64 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.65 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Tl+2.50+ and two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Tl+2.50+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Tl+2.50+ and one P5+ atom.
36 MATERIALS SCIENCE↗
Materials Data on K16Tl22Pd by Materials Project
K16PdTl22 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.
36 MATERIALS SCIENCE↗
Materials Data on Cs5Tl11Cd2 by Materials Project
Cs5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.94–4.28 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.92–4.27 Å. In the third Cs site, Cs is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.95–4.06 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 2.95 Å. There are a spread of Cd–Tl bond distances ranging from 3.29–3.41 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.54 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.56 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Cd, and eight Tl atoms. All Tl–Tl bond lengths are 3.55 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.47 Å. In the fifth Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are two shorter (3.52 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms.
36 MATERIALS SCIENCE↗