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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(BrF4)2 by Materials Project

Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Se2BrCl4 by Materials Project

AlBi2Se2BrCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.16–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three Se2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–2.83 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.19–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2-, two Br1-, and one Cl1- atom. There are one shorter (2.82 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.72 Å) and one longer (3.74 Å) Se–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.60 Å. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11B21(BrO18)2 by Materials Project

Na11B21(O18Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. The Na–Br bond length is 3.46 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.28–3.17 Å. The Na–Br bond length is 3.32 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are one shorter (2.94 Å) and one longer (3.26 Å) Na–Br bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.94 Å. The Na–Br bond length is 2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. The Na–Br bond length is 3.13 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.35 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to three Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 7-coordinate geometry to seven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strong mutual increase in the efficiency of isotope-selective laser IR dissociation of molecules under nonequilibrium thermodynamic conditions of the compression shock under irradiation in a bimolecular mixture

We have revealed a strong (by a factor of 2 to 5) mutual increase in the yield of IR molecular dissociation (by the example of CF{sub 2}HCl and CF{sub 3}Br) and a significant (by a factor of 1.5 to 3) lowering of dissociation thresholds in the nonequilibrium thermodynamic conditions of compression shock in the irradiation of the molecules by resonance IR laser radiation in the bimolecular mixture in comparison with their individual irradiation. This opens up the possibility to perform efficient isotope-selective IR dissociation of molecules at lower excitation energy densities (Φ ⩽ 1.5 – 2.0 J cm{sup −2}) and thereby to improve the dissociation selectivity. This was demonstrated by the example of chlorine- and bromine-isotope selective dissociation of the specified molecules, which are characterised by quite small (less than 0.25 cm{sup −1}) isotope shifts in the IR vibrational absorption spectra excited by laser radiation. The enrichment coefficients K {sub enr}({sup 35}Cl / {sup 37}Cl) = 0.90 ± 0.05 in the residual CF{sub 2}HCl gas and K {sub enr}({sup 79}Br / {sup 81}Br) in the resultant Br{sub 2} product are obtained when the CF{sub 2}HCl : CF{sub 3}Br = 1 : 1 molecular mixture and CF{sub 3}Br molecules, respectively, are irradiated by the 9R(30) CO{sub 2} laser line (frequency, 1084.635 cm{sup −1}) at an energy density Φ ≈ 1.3 J cm{sup −2}. (laser isotope separation)

36 MATERIALS SCIENCE↗
DOE OSTI2022

Compositional texture engineering for highly stable wide-bandgap perovskite solar cells

The development of highly stable and efficient wide-bandgap (WBG) perovskite solar cells (PSCs) based on bromine-iodine (Br–I) mixed-halide perovskite (with Br greater than 20%) is critical to create tandem solar cells. However, issues with Br–I phase segregation under solar cell operational conditions (such as light and heat) limit the device voltage and operational stability. This challenge is often exacerbated by the ready defect formation associated with the rapid crystallization of Br-rich perovskite chemistry with antisolvent processes. We combined the rapid Br crystallization with a gentle gas-quench method to prepare highly textured columnar 1.75–electron volt Br–I mixed WBG perovskite films with reduced defect density. Here, with this approach, we obtained 1.75–electron volt WBG PSCs with greater than 20% power conversion efficiency, approximately 1.33-volt open-circuit voltage (V oc ), and excellent operational stability (less than 5% degradation over 1100 hours of operation under 1.2 sun at 65°C). When further integrated with 1.25–electron volt narrow-bandgap PSC, we obtained a 27.1% efficient, all-perovskite, two-terminal tandem device with a high V oc of 2.2 volts.

14 SOLAR ENERGY↗
DOE OSTI2021

Using MALDI-FTICR-MS Imaging to Track Low-Molecular-Weight Aromatic Derivatives of Fungal Decayed Wood

Low-molecular-weight (LMW) aromatics are crucial in meditating fungal processes for plant biomass decomposition. Some LMW compounds are employed as electron donors for oxidative degradation in brown rot (BR), an efficient wood-degrading strategy in fungi that selectively degrades carbohydrates but leaves modified lignins. Previous understandings of LMW aromatics were primarily based on “bulk extraction”, an approach that cannot fully reflect their real-time functions during BR. Here, we applied an optimized molecular imaging method that combines matrix-assisted laser desorption ionization (MALDI) with Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) to directly measure the temporal profiles of BR aromatics as Rhodonia placenta decayed a wood wafer. We found that some phenolics were pre-existing in wood, while some (e.g., catechin-methyl ether and dihydroxy-dimethoxyflavan) were generated immediately after fungal activity. These pinpointed aromatics might be recruited to drive early BR oxidative mechanisms by generating Fenton reagents, Fe2+ and H2O2. As BR progressed, ligninolytic products were accumulated and then modified into various aromatic derivatives, confirming that R. placenta depolymerizes lignin. Together, this work confirms aromatic patterns that have been implicated in BR fungi, and it demonstrates the use of MALDI-FTICR-MS imaging as a new approach to monitor the temporal changes of LMW aromatics during wood degradation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on BrF3 by Materials Project

BrF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrF3 ribbons oriented in the (0, 0, 1) direction. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.20 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Br atoms. In the third F site, F is bonded in a single-bond geometry to one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3BiBr6 by Materials Project

Rb3BiBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–4.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.84 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.93 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Bi trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted face and corner-sharing BrRb4Bi square pyramids. In the fifth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the sixth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI2Br by Materials Project

CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ge2Br7 by Materials Project

Rb3Ge2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.45–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.88 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.34 Å. In the second Ge2+ site, Ge2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.28 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ge2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fifth Br1- site, Br1- is bonded to four Rb1+ and two Ge2+ atoms to form BrRb4Ge2 octahedra that share corners with two equivalent BrRb4Ge2 octahedra, corners with three equivalent BrRb4Ge square pyramids, and a faceface with one BrRb4Ge square pyramid. The corner-sharing octahedral tilt angles are 28°. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ge2+ atom. In the seventh Br1- site, Br1- is bonded to four Rb1+ and one Ge2+ atom to form distorted BrRb4Ge square pyramids that share corners with three equivalent BrRb4Ge2 octahedra, an edgeedge with one BrRb4Ge square pyramid, and a faceface with one BrRb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 40–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5C2Br9 by Materials Project

Er5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.08 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share corners with two ErCBr5 octahedra, edges with two ErCBr5 octahedra, an edgeedge with one ErC2Br5 pentagonal bipyramid, and a faceface with one ErC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.12 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four C3- and three Br1- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.66 Å. There are two shorter (2.85 Å) and one longer (2.89 Å) Er–Br bond lengths. In the fifth Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share edges with four ErCBr5 octahedra and a faceface with one ErC2Br5 pentagonal bipyramid. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.09 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5C2Br9 by Materials Project

Pr5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.30 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one C3- and six Br1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.97–3.50 Å. In the third Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.26 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to one C3- and five Br1- atoms. The Pr–C bond length is 2.35 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.00–3.49 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5C2Br9 by Materials Project

Tb5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.76–3.13 Å. In the second Tb3+ site, Tb3+ is bonded to one C3- and five Br1- atoms to form distorted TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbCBr5 octahedra, and edges with three TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Tb–C bond length is 2.23 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share edges with four TbCBr5 octahedra and a faceface with one TbC2Br5 pentagonal bipyramid. There are one shorter (2.48 Å) and one longer (2.55 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.14 Å. In the fourth Tb3+ site, Tb3+ is bonded to two C3- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbCBr5 octahedra, edges with two TbCBr5 octahedra, an edgeedge with one TbC2Br5 pentagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.48 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.74–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.54 Å) and two longer (2.70 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.88–3.57 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Tb3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Tb3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SeBr)2 by Materials Project

Hg3(SeBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Se2- and three Br1- atoms to form distorted HgSe2Br3 square pyramids that share corners with two HgSe2Br4 octahedra, a cornercorner with one HgSe2Br3 square pyramid, edges with two HgSe2Br4 octahedra, and an edgeedge with one HgSe2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 59–61°. Both Hg–Se bond lengths are 2.59 Å. There are a spread of Hg–Br bond distances ranging from 2.93–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with two equivalent HgSe2Br3 square pyramids, edges with four HgSe2Br4 octahedra, and edges with two equivalent HgSe2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. Both Hg–Se bond lengths are 2.56 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with two equivalent HgSe2Br3 square pyramids, edges with four HgSe2Br4 octahedra, and edges with two equivalent HgSe2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. Both Hg–Se bond lengths are 2.56 Å. There are two shorter (3.25 Å) and two longer (3.42 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and three Br1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.39 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and three Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAuBr6 by Materials Project

AuBiBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.47 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Au–Br bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.79–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.91–3.23 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Au3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the twelfth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBrF4 by Materials Project

KBrF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) K–F bond lengths. Br is bonded in a 4-coordinate geometry to four F atoms. There are three shorter (2.04 Å) and one longer (2.05 Å) Br–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb6SBr17 by Materials Project

Rb3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.44–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.60–3.94 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.73 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.86 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Nb+2.67+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2BrF17 by Materials Project

Sb2F11BrF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF6 clusters and four Sb2F11 clusters. In each BrF6 cluster, Br is bonded in an octahedral geometry to six F atoms. There is two shorter (1.75 Å) and four longer (1.76 Å) Br–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. The F–Br bond length is 1.76 Å. In the second F site, F is bonded in a single-bond geometry to one Br atom. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗