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DOE OSTI2020

Materials Data on W3Br8 by Materials Project

W3Br8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.61 Å. In the second W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.68 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.86 Å. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.82 Å. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.98 Å. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to six Br1- atoms. There are one shorter (2.42 Å) and one longer (3.10 Å) Br–Br bond lengths. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg19(As5Br9)2 by Materials Project

Hg19(As5Br9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with two equivalent HgAs2Br5 pentagonal bipyramids, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Br4 octahedra. Both Hg–As bond lengths are 2.63 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share a cornercorner with one HgAs2Br5 pentagonal bipyramid, corners with two AsHg3As tetrahedra, an edgeedge with one HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br5 pentagonal bipyramid. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.24–3.56 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.60–3.00 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and five Br1- atoms to form HgAs2Br5 pentagonal bipyramids that share corners with two HgAs2Br4 octahedra, a cornercorner with one AsHg3As tetrahedra, and an edgeedge with one HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 34–89°. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.50 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Br1- atoms. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.69 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As2- and four Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.57–3.58 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Br1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Hg–As bond lengths. There are one shorter (3.41 Å) and one longer (3.63 Å) Hg–Br bond lengths. In the ninth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.58 Å. There are a spread of Hg–Br bond distances ranging from 2.69–2.89 Å. In the tenth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.54 Å. There are a spread of Hg–Br bond distances ranging from 2.56–3.64 Å. There are five inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Br4 octahedra, a cornercorner with one HgAs2Br5 pentagonal bipyramid, and corners with two AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the fourth As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra and a cornercorner with one AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. In the fifth As2- site, As2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe4Br5 by Materials Project

UTe4Br5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.70–2.99 Å. In the second U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.71–2.98 Å. There are eight inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are two shorter (2.82 Å) and one longer (2.94 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.62–4.37 Å. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three Te+0.25- and three Br1- atoms. There are one shorter (2.73 Å) and one longer (3.91 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.65–3.76 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and six Br1- atoms. There are one shorter (2.79 Å) and one longer (3.73 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.59–4.51 Å. In the fourth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.46–4.24 Å. In the fifth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to three Te+0.25- and two Br1- atoms. There are one shorter (2.70 Å) and one longer (3.89 Å) Te–Te bond lengths. There are one shorter (3.50 Å) and one longer (3.81 Å) Te–Br bond lengths. In the sixth Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and one Br1- atom. The Te–Br bond length is 3.40 Å. In the seventh Te+0.25- site, Te+0.25- is bonded in a 2-coordinate geometry to three Te+0.25- and five Br1- atoms. The Te–Te bond length is 2.64 Å. There are a spread of Te–Br bond distances ranging from 3.64–4.43 Å. In the eighth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.53–4.34 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and three Te+0.25- atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two U6+ and two equivalent Te+0.25- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and two Te+0.25- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two U6+ and two Te+0.25- atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and four Te+0.25- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one U6+ and three Te+0.25- atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and three Te+0.25- atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and two Te+0.25- atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBr3 by Materials Project

RbBr(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Br sheets oriented in the (0, 0, 1) direction and two RbBr sheets oriented in the (0, 0, 1) direction. In each Br sheet, Br is bonded in a distorted square co-planar geometry to four equivalent Br atoms. All Br–Br bond lengths are 3.17 Å. In each RbBr sheet, Rb is bonded in a square co-planar geometry to four equivalent Br atoms. All Rb–Br bond lengths are 3.17 Å. Br is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Br2O11 by Materials Project

Sb8O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.28 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.37 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.29 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.30 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.59 Å. The Sb–Br bond length is 3.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.39 Å. The Sb–Br bond length is 3.22 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. The Sb–Br bond length is 3.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.64 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.51 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. The Sb–Br bond length is 3.15 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. The Sb–Br bond length is 3.25 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. The Sb–Br bond length is 3.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.68 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.57 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.36 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three Sb3+ and three O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CBr4)2 by Materials Project

Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four 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 an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5C4Br by Materials Project

K5C4Br is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.19 Å. The K–Br bond length is 3.30 Å. In the second K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.18 Å. The K–Br bond length is 3.29 Å. In the third K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.20 Å. The K–Br bond length is 3.28 Å. In the fourth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.18 Å. The K–Br bond length is 3.26 Å. In the fifth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. In the sixth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.17 Å. The K–Br bond length is 3.30 Å. In the seventh K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.19 Å. The K–Br bond length is 3.28 Å. In the eighth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.28 Å. In the ninth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.27 Å. In the tenth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBrF4 by Materials Project

CsBrF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.58 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. In the second Br site, Br is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Br–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Br atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2H24C12Br7O6 by Materials Project

Zn2C10H20O5Br7CH3CHO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethyl ether molecules and one Zn2C10H20O5Br7 cluster. In the Zn2C10H20O5Br7 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and two Br1- atoms to form corner-sharing ZnBr2O4 pentagonal pyramids. There are a spread of Zn–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.44 Å) and one longer (2.50 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one O2- and three Br1- atoms to form corner-sharing ZnBr3O tetrahedra. The Zn–O bond length is 2.13 Å. There are a spread of Zn–Br bond distances ranging from 2.36–2.45 Å. There are ten inequivalent C+0.75- sites. In the first C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the sixth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the seventh C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the eighth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the ninth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the tenth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two C+0.75- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.75- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.75- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two C+0.75- atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two C+0.75- atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 3.11 Å. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 2.99 Å. In the fifth Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.42 Å. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Br1- atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(WBr3)5 by Materials Project

W5Br12SbBr3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four antimony tribromide molecules and two W5Br12 ribbons oriented in the (0, 1, 0) direction. In each W5Br12 ribbon, there are ten inequivalent W+3.60+ sites. In the first W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.65 Å. In the second W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the third W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.71 Å. In the fourth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.55–2.66 Å. In the fifth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.73 Å. In the sixth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.66 Å. In the seventh W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.67 Å. In the eighth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the ninth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.70 Å. In the tenth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.56–2.72 Å. There are twenty-four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+3.60+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the third Br1- site, Br1- is bonded in a 10-coordinate geometry to three W+3.60+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+3.60+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two W+3.60+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+3.60+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the seventeenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twentieth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-third Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(BrO)6 by Materials Project

(Mg(OBr)6)3MgO5Br4(Te)4BrOBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, one hypobromous acid molecule, four tellurium molecules, three Mg(OBr)6 clusters, and one MgO5Br4 cluster. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. There are five inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fifth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the MgO5Br4 cluster, Mg2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. There are four inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The reaction between the bromine atom and the water trimer: high level theoretical studies

Three different reaction pathways are found for the reaction of bromine atom (Br) with the lowest-energy structure of the water trimer [uud-(H 2 O) 3 ], initially using the MPW1K-DFT method. The three bromine pathways have closely related geometries and energetics, analogous to those found for the fluorine and chlorine reactions. Here, the lowest-energy pathway of the Br + uud-(H 2 O) 3 reaction was further investigated using the “gold standard” CCSD(T) method and the correlation-consistent basis sets up to cc-pVQZ(-PP). Based on the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the Br + (H 2 O) 3 reaction is endothermic by 33.3 kcal mol -1 . The classical barrier height is 29.0 kcal mol -1 between the reactants and the exit complex, and there is no barrier for the reverse reaction. The Br···(H 2 O) 3 entrance complex is found to lie 4.7 kcal mol -1 below the separated reactants, and the HBr···(H 2 O) 2 OH exit complex is bound by 6.4 kcal mol -1 relative to the separated products. This potential energy profile is further corrected by the zero point energies and spin–orbit coupling effects. Structurally, the Br + (H 2 O) 3 stationary points can be derived from those of the simpler Br + (H 2 O) 2 reaction by judiciously appending a H 2 O molecule. The Br + (H 2 O) 3 potential energy profile is compared with the Br + (H 2 O) 2 and Br + H 2 O reactions, as well as to the valence isoelectronic Cl + (H 2 O) 3 and F + (H 2 O) 3 systems. It is reasonable to expect that the reactions between the bromine atom and larger water clusters would be similar to the Br + (H 2 O) 3 reaction.

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

Materials Data on Te2Br by Materials Project

Te2Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Br ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.98 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.89 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.92 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Br7 by Materials Project

Bi6Br7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are nine inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.39 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form distorted BiBr7 pentagonal bipyramids that share a cornercorner with one BiBr6 octahedra and edges with two equivalent BiBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–Br bond distances ranging from 2.78–3.29 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.24 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form edge-sharing BiBr7 pentagonal bipyramids. There are a spread of Bi–Br bond distances ranging from 2.76–3.13 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr7 pentagonal bipyramid and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.78–3.06 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.42 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Bi–Br bond lengths. In the ninth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted L-shaped geometry to two equivalent Br1- atoms. Both Bi–Br bond lengths are 3.62 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to four Bi+1.17+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Bi+1.17+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.17+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi+1.17+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4OsBr4 by Materials Project

Y4OsBr4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.97–3.17 Å. Os is bonded in a 8-coordinate geometry to eight Y atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Y atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(AlBr)4 by Materials Project

La5(AlBr)4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted linear geometry to eight equivalent Al and two equivalent Br atoms. All La–Al bond lengths are 3.26 Å. Both La–Br bond lengths are 3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four equivalent Al and five Br atoms. There are a spread of La–Al bond distances ranging from 3.15–3.37 Å. There are a spread of La–Br bond distances ranging from 3.15–3.45 Å. Al is bonded in a 9-coordinate geometry to six La and three equivalent Al atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded to six equivalent La atoms to form distorted BrLa6 pentagonal pyramids that share corners with four equivalent BrLa5 square pyramids, edges with four equivalent BrLa6 pentagonal pyramids, edges with four equivalent BrLa5 square pyramids, and a faceface with one BrLa6 pentagonal pyramid. In the second Br site, Br is bonded to five La atoms to form BrLa5 square pyramids that share corners with four equivalent BrLa6 pentagonal pyramids, corners with five equivalent BrLa5 square pyramids, and edges with four equivalent BrLa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeBr by Materials Project

SeBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.24 Å. The Se–Br bond length is 2.42 Å. In the second Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Br bond length is 2.44 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Se atom. In the second Br site, Br is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4RuBr2 by Materials Project

RuBi4Br2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RuBi4Br2 ribbons oriented in the (0, 1, 0) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are a spread of Ru–Bi bond distances ranging from 2.79–2.94 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Bi–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms.

36 MATERIALS SCIENCE↗