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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBr3 by Materials Project

CsBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Cs–Br bond distances ranging from 3.69–4.29 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to four equivalent Cs and one Br atom. The Br–Br bond length is 2.66 Å. In the second Br site, Br is bonded to four equivalent Cs and one Br atom to form distorted BrCs4Br trigonal bipyramids that share corners with six equivalent BrCs2Br2 tetrahedra, corners with eight equivalent BrCs4Br trigonal bipyramids, an edgeedge with one BrCs2Br2 tetrahedra, and edges with two equivalent BrCs4Br trigonal bipyramids. The Br–Br bond length is 2.52 Å. In the third Br site, Br is bonded to two equivalent Cs and two Br atoms to form distorted BrCs2Br2 tetrahedra that share corners with two equivalent BrCs2Br2 tetrahedra, corners with six equivalent BrCs4Br trigonal bipyramids, and an edgeedge with one BrCs4Br trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Cd3Br13 by Materials Project

Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eleven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the tenth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the third Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.85 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to five Cs1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Cd2+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Cd2+ atoms to form BrCs4Cd2 octahedra that share corners with two equivalent BrCs4Cd2 octahedra and faces with eight equivalent BrCs5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12Br7ClO8 by Materials Project

Pb12O8Br7Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, four Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Br bond distances ranging from 3.19–3.77 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are one shorter (3.30 Å) and two longer (3.39 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.50 Å) and one longer (3.64 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.51 Å) and one longer (3.63 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. The Pb–Br bond length is 3.61 Å. Both Pb–Cl bond lengths are 3.48 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.50 Å) Pb–O bond lengths. There are two shorter (3.52 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.26 Å. There are one shorter (3.10 Å) and two longer (3.70 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.24 Å. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.67 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.06–3.67 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Br1- atoms. Both Pb–O bond lengths are 2.25 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Pb–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with two equivalent OPb4Br tetrahedra and edges with three OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ and one Br1- atom to form distorted OPb4Br tetrahedra that share corners with two equivalent OPb4 tetrahedra, edges with two OPb4 tetrahedra, and a faceface with one OPb4Br tetrahedra. The O–Br bond length is 3.54 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+, two equivalent O2-, one Br1-, and two equivalent Cl1- atoms. The Br–Br bond length is 3.93 Å. Both Br–Cl bond lengths are 3.90 Å. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ and one Br1- atom. Cl1- is bonded in a 3-coordinate geometry to five Pb2+ and two equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparison of the photochemical properties of phthalocyanine and hemiporphyrazine Zn(II) complexes

In DMF (dimethylformamide) solutions containing concentrations of (NEt 4 )Br (Et = ethyl) between 0.001 and 0.05 M both zinc phthalocyanine (Pc) and hemiporphyrazine (Hp) complexes are dissolved and form species [Zn(Hp)(Br)] – , and [Zn(Pc)(Br)] – . The increase in formation of the hemiporphyrazine bromide adduct is revealed by a linear dependence of the UV–Vis absorption spectrum on the Br – concentration whereas, over the same concentration range, absorption measurements indicate the formation of the phthalocyanine bromide adduct in solution. The x-ray and molecular structure of [NEt 4 ][Zn(Pc)(Br)](H 2 O) 0.33 has been determined showing the coordination of the Br – to the metal center. Photo-induced processes of the Zn complexes were investigated with deaerated solutions in a time scale t ≥10 ns. The 355 nm flash irradiation of [Zn(Hp)(Br)] – produced transient spectra which showed a bathochromic shift of the absorption maximum from 460 nm to 440 nm and an increase of the spectrum rate of decay with increasing Br – concentrations. The initial spectrum is attributed to the (nπ*–LLCT Br→Hp )[Zn(Hp)(Br)] – excited state which reacts with H-atom donors forming a radical [Zn(Hp-H)(Br)] •– . On the other hand, a transient spectrum, λ max ~600 nm, grows in a time t ≤0.6 µs when [Zn(Pc)(Br)] – is flash irradiated at 355 nm. The photoreactions of these complexes with SCN – and 2-propanol (IPA) were studied. Despite of the apparent similarity between both complexes, IPA was photo-oxidized by both complexes although by different mechanisms, an electron transfer with [Zn(Pc)(Br)] – and an H atom abstraction with [Zn(Hp)(Br)] – . Finally, the photo-oxidation of SCN– by [Zn(Pc)(Br)] – but not by [Zn(Hp)(Br)] – makes a remarkable difference between the photochemistries of these complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Pr2Br5 by Materials Project

Pr2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2Br5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven Br atoms to form a mixture of distorted face and edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 3.02–3.14 Å. In the second Pr site, Pr is bonded to seven Br atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the third Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6CBr14 by Materials Project

Th6CBr14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to one C and five Br atoms to form a mixture of distorted edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.56 Å. There are a spread of Th–Br bond distances ranging from 2.91–3.32 Å. In the second Th site, Th is bonded to one C and five Br atoms to form a mixture of edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.64 Å. There are a spread of Th–Br bond distances ranging from 2.90–3.04 Å. C is bonded in an octahedral geometry to six Th atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Th atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms. In the fifth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Br7 by Materials Project

Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. In the second Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.61–2.88 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Br7 by Materials Project

Tb6Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to four Br atoms. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three Br atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Tb–Br bond lengths. In the third Tb site, Tb is bonded to five Br atoms to form distorted edge-sharing TbBr5 square pyramids. There are a spread of Tb–Br bond distances ranging from 2.88–3.17 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Br8 by Materials Project

Tb5Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five Br atoms. There are four shorter (2.92 Å) and one longer (3.46 Å) Tb–Br bond lengths. In the second Tb site, Tb is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tb–Br bond lengths. In the third Tb site, Tb is bonded to six Br atoms to form edge-sharing TbBr6 octahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Tb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Nb2S4Br9 by Materials Project

Cs5Nb2S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Br+0.33- atoms. Both Cs–S bond lengths are 4.03 Å. There are a spread of Cs–Br bond distances ranging from 3.61–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to six Br+0.33- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.59 Å) and two longer (3.86 Å) Cs–Br bond lengths. Nb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br+0.33- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.72 Å) and two longer (2.83 Å) Nb–Br bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Nb3+, and two equivalent Br+0.33- atoms. Both S–Br bond lengths are 3.29 Å. There are three inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Nb3+ atom. In the second Br+0.33- site, Br+0.33- is bonded in a 7-coordinate geometry to four Cs1+, one Nb3+, and two equivalent S2- atoms. In the third Br+0.33- site, Br+0.33- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se5Br7 by Materials Project

Nb3Se5Br7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Br7 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.67+ sites. In the first Nb+3.67+ site, Nb+3.67+ is bonded in a 8-coordinate geometry to four Se2- and four Br+0.14- atoms. All Nb–Se bond lengths are 2.65 Å. There are a spread of Nb–Br bond distances ranging from 2.74–2.82 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se2- and five Br+0.14- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.49–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. There are five inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the third Br+0.14- site, Br+0.14- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Br+0.14- site, Br+0.14- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted L-shaped geometry to two equivalent Nb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnBr3O2 by Materials Project

KZnO2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KZnO2Br3 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. There are one shorter (2.72 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.22–3.64 Å. Zn is bonded to two equivalent O and two Br atoms to form distorted edge-sharing ZnBr2O2 tetrahedra. There are one shorter (2.05 Å) and one longer (2.08 Å) Zn–O bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Zn–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Br atom. The O–Br bond length is 1.80 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.72 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one K and one Zn atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the third Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4RuBr5 by Materials Project

Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å. Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Br7 by Materials Project

Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.60–2.92 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InBr5O by Materials Project

K2InOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.41–3.79 Å. In is bonded in a 5-coordinate geometry to one O and five Br atoms. The In–O bond length is 2.15 Å. There are a spread of In–Br bond distances ranging from 2.64–3.02 Å. O is bonded in a distorted L-shaped geometry to one In and one Br atom. The O–Br bond length is 2.46 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one In, and one O atom. In the second Br site, Br is bonded to four equivalent K and one In atom to form a mixture of distorted corner, edge, and face-sharing BrK4In square pyramids. In the third Br site, Br is bonded to four equivalent K and one In atom to form a mixture of corner, edge, and face-sharing BrK4In square pyramids. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4C2Br3 by Materials Project

Tb4C2Br3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent C and four Br atoms to form distorted TbC2Br4 octahedra that share corners with four TbC4Br2 octahedra and edges with ten TbC2Br4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Tb–C bond lengths are 2.43 Å. There are a spread of Tb–Br bond distances ranging from 2.78–3.19 Å. In the second Tb site, Tb is bonded to four C and two equivalent Br atoms to form a mixture of edge and corner-sharing TbC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–C bond distances ranging from 2.60–2.71 Å. Both Tb–Br bond lengths are 2.96 Å. In the third Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.51 Å) and one longer (2.55 Å) Tb–C bond lengths. There are one shorter (2.93 Å) and two longer (3.00 Å) Tb–Br bond lengths. In the fourth Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.46 Å) and one longer (2.56 Å) Tb–C bond lengths. There are one shorter (2.91 Å) and two longer (3.16 Å) Tb–Br bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Tb atoms to form a mixture of edge and corner-sharing CTb6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six Tb atoms to form edge-sharing CTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to five Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BrO6)3 by Materials Project

Nd(O6Br)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four Nd(O6Br)3 clusters. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.38–3.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the fifth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) O–O bond length. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Nd and two equivalent O atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two O atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Br5 by Materials Project

Ce2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Br atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.99–3.18 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Br atoms. There are a spread of Ce–Br bond distances ranging from 3.02–3.61 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the fourth Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the fifth Br site, Br is bonded in a distorted L-shaped geometry to three Ce atoms.

36 MATERIALS SCIENCE↗