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DOE OSTI2020

Materials Data on Ba3Te3(BrO4)2 by Materials Project

Ba3Te3(O4Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. The Ba–Br bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.75 Å. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Br bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (2.00 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.86 Å) and one longer (1.99 Å) Te–O bond length. The Te–Br bond length is 3.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Ba2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4H26(Br4O5)3 by Materials Project

(SnH5(OBr)3)2Sn2H8O5Br6(H2O)4 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of eight water molecules, two Sn2H8O5Br6 clusters, and two SnH5(OBr)3 clusters. In each Sn2H8O5Br6 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.23 Å. There are a spread of Sn–Br bond distances ranging from 2.56–2.61 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.63 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In each SnH5(OBr)3 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. There are a spread of Sn–Br bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.64 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtBr6 by Materials Project

K2PtBr6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.33–4.01 Å. Pt4+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pt–Br bond lengths are 2.46 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Br1- atom. The Br–Br bond length is 2.48 Å. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to three equivalent K1+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Br4Cl by Materials Project

Na5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. In the second Na1+ site, Na1+ is bonded to five Br1- and one Cl1- atom to form a mixture of edge and corner-sharing NaBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.99 Å) and one longer (3.01 Å) Na–Br bond lengths. The Na–Cl bond length is 2.96 Å. In the third Na1+ site, Na1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form NaBr2Cl4 octahedra that share corners with six NaBr6 octahedra and edges with twelve NaBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.99 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with six BrNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight BrNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share a cornercorner with one ClNa6 octahedra, corners with five BrNa6 octahedra, and edges with twelve BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BrNa6 octahedra, corners with four equivalent ClNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Gd(BrO)4 by Materials Project

GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the LaOBr sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Ge(S2Br)2 by Materials Project

Ag6GeS4Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.53 Å. There are a spread of Ag–Br bond distances ranging from 2.68–3.62 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.00 Å. There are one shorter (2.76 Å) and one longer (3.37 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.60 Å) Ag–S bond lengths. There are one shorter (2.81 Å) and one longer (3.22 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Br1- atoms to form distorted AgS4Br2 octahedra that share edges with two equivalent AgS4Br2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.57 Å) and two longer (3.23 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Br2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Au3Br8 by Materials Project

Rb3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and 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 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuMoBrO5 by Materials Project

PuMoO5Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu5+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pu–O bond distances ranging from 1.81–2.35 Å. There are one shorter (2.95 Å) and one longer (3.03 Å) Pu–Br bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pu5+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.26 Å) and one longer (3.49 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.03 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu5+ and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.04–3.59 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu5+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent Pu5+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBrO by Materials Project

CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3IrBr6O by Materials Project

Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. Both Cs–O bond lengths are 3.83 Å. There are a spread of Cs–Br bond distances ranging from 3.64–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Cs–O bond length is 3.21 Å. There are a spread of Cs–Br bond distances ranging from 3.63–3.87 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.51–2.54 Å. O2- is bonded in a single-bond geometry to three Cs1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ir5+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2C6(Br3N)3 by Materials Project

C2Sb2NBr7(C2NBr)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C2NBr clusters and one C2Sb2NBr7 ribbon oriented in the (0, 1, 0) direction. In each C2NBr cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.91 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In the C2Sb2NBr7 ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.95 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Br1- atoms to form distorted corner-sharing SbBr5 trigonal bipyramids. There are a spread of Sb–Br bond distances ranging from 2.64–3.01 Å. In the second Sb3- site, Sb3- is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.53–3.16 Å. N3- is bonded in a linear geometry to two C4+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Sb3- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the sixth Br1- site, Br1- is bonded in a distorted linear geometry to two Sb3- atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiUBr4 by Materials Project

Li(UBr3)2Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Li(UBr3)2 sheet oriented in the (0, 0, 1) direction and one Li2UBr6 sheet oriented in the (0, 0, 1) direction. In the Li(UBr3)2 sheet, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with six equivalent UBr6 octahedra. All Li–Br bond lengths are 2.83 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All U–Br bond lengths are 2.95 Å. Br1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent U3+ atoms. In the Li2UBr6 sheet, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.87 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. All U–Br bond lengths are 2.87 Å. Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Br8Cl by Materials Project

Re3Br8Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Re3Br8Cl sheet oriented in the (2, 0, -1) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two ReBr5 square pyramids and an edgeedge with one ReBr4Cl square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.86 Å. In the second Re3+ site, Re3+ is bonded to four Br1- and one Cl1- atom to form distorted ReBr4Cl square pyramids that share corners with two ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two equivalent ReBr5 square pyramids and an edgeedge with one ReBr3Cl2 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. In the fourth Re3+ site, Re3+ is bonded to three Br1- and two equivalent Cl1- atoms to form distorted ReBr3Cl2 square pyramids that share corners with two equivalent ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. Both Re–Cl bond lengths are 2.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the eleventh Br1- site, Br1- is bonded in a 12-coordinate geometry to two Re3+ atoms. Cl1- is bonded in a 12-coordinate geometry to two Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Br5+ atoms. Both O–Br bond lengths are 2.00 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Br5+ atoms. Both O–Br bond lengths are 2.11 Å. Br5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBr6 by Materials Project

MgBr4(Br)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two MgBr4 clusters. In each MgBr4 cluster, Mg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br atoms. All Mg–Br bond lengths are 2.51 Å. Br is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBr6 by Materials Project

ZnBr4(Br)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two ZnBr4 clusters. In each ZnBr4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br atoms. All Zn–Br bond lengths are 2.45 Å. Br is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn(H2Br)3 by Materials Project

KZnH4Br3H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KZnH4Br3 framework. In the KZnH4Br3 framework, K1+ is bonded to six Br1- atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. There are a spread of K–Br bond distances ranging from 3.45–3.76 Å. Zn2+ is bonded in a trigonal planar geometry to three Br1- atoms. There are two shorter (2.34 Å) and one longer (2.39 Å) Zn–Br bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Br1- atom. The H–Br bond length is 2.38 Å. In the second H site, H is bonded in a distorted bent 120 degrees geometry to one H and one Br1- atom. The H–H bond length is 1.10 Å. The H–Br bond length is 2.77 Å. In the third H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.84 Å. In the fourth H site, H is bonded in a linear geometry to two H atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Zn2+, and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiBr5O8 by Materials Project

(SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗