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DOE OSTI2020

Materials Data on CuBr4(NO)2 by Materials Project

Cu(OBr)2N2(Br)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules; two Cu(OBr)2 ribbons oriented in the (0, 0, 1) direction; and two N2 ribbons oriented in the (0, 0, 1) direction. In each Cu(OBr)2 ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Br2+ atoms. Both O–Br bond lengths are 2.09 Å. Br2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In each N2 ribbon, N3- is bonded in a linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMoBrO4 by Materials Project

Yb2Mo2O8BrBr crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one bromine molecule and one Yb2Mo2O8Br framework. In the Yb2Mo2O8Br framework, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Br bond length is 2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.74 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 2.61 Å. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to one Yb3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH10Pb2Br6O5 by Materials Project

SrPb2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. Both Sr–Br bond lengths are 3.31 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.02–3.51 Å. There are five inequivalent H1+ sites. In the first 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 second 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Sr2+ and two equivalent Pb2+ atoms.

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Materials Data on Li2UBr6 by Materials Project

Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Li2UBr6 sheet oriented in the (0, 0, 1) direction. 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 2.80 Å. U4+ 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 2.80 Å. Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFeBr3 by Materials Project

CsFeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent FeBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent FeBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Cs–Br bond distances ranging from 3.81–3.93 Å. Fe2+ is bonded to six Br1- atoms to form FeBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.47–2.53 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.

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Materials Data on RbGeBr3 by Materials Project

RbGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.62–4.15 Å. Ge2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. All Ge–Br bond lengths are 2.52 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to three equivalent Rb1+ and one Ge2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrRb3Ge tetrahedra.

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DOE OSTI2020

Materials Data on Cr2CuSe3Br by Materials Project

CuCr2Se3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe3Br tetrahedra and edges with six equivalent CrSe4Br2 octahedra. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form CrSe4Br2 octahedra that share corners with six equivalent CuSe3Br tetrahedra and edges with six CrSe6 octahedra. All Cr–Se bond lengths are 2.54 Å. Both Cr–Br bond lengths are 2.58 Å. Cu1+ is bonded to three equivalent Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. All Cu–Se bond lengths are 2.39 Å. The Cu–Br bond length is 2.62 Å. Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu1+ atom. Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InI2Br by Materials Project

InI2Br is Chromium trichloride-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InI2Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.97 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. In the second In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.96 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2OsBrClF4 by Materials Project

Cs2OsBrClF4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent Br1-, two equivalent Cl1-, and eight equivalent F1- atoms to form distorted CsBr2Cl2F8 cuboctahedra that share corners with twelve equivalent CsBr2Cl2F8 cuboctahedra, faces with six equivalent CsBr2Cl2F8 cuboctahedra, and faces with four equivalent OsBrClF4 octahedra. Both Cs–Br bond lengths are 3.65 Å. Both Cs–Cl bond lengths are 3.64 Å. All Cs–F bond lengths are 3.43 Å. Os4+ is bonded to one Br1-, one Cl1-, and four equivalent F1- atoms to form distorted OsBrClF4 octahedra that share faces with eight equivalent CsBr2Cl2F8 cuboctahedra. The Os–Br bond length is 2.51 Å. The Os–Cl bond length is 2.35 Å. All Os–F bond lengths are 1.97 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Os4+ atom.

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DOE OSTI2020

Materials Data on Rh2(Se3Br2)3 by Materials Project

Rh2Se9Br2(Br)4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two hydrobromic acid molecules and eight Rh2Se9Br2 clusters. In each Rh2Se9Br2 cluster, Rh3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All Rh–Se bond lengths are 2.42 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.54 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Se2- and one Br2+ atom. The Se–Se bond length is 2.42 Å. The Se–Br bond length is 3.12 Å. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Se–Se bond lengths are 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rh3+ and two Se2- atoms. The Se–Se bond length is 2.49 Å. Br2+ is bonded in a 1-coordinate geometry to one Se2- atom.

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Materials Data on Cs2PdBr6 by Materials Project

Cs2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All Cs–Br bond lengths are 3.89 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Pd–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2UBr6 by Materials Project

Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six 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 2.80 Å. U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. There are two shorter (2.79 Å) and four longer (2.82 Å) U–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNiBr3 by Materials Project

CsNiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent NiBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent NiBr6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.85 Å) and six longer (3.98 Å) Cs–Br bond lengths. Ni2+ is bonded to six equivalent Br1- atoms to form NiBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent NiBr6 octahedra. All Ni–Br bond lengths are 2.57 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsK2AlBr6 by Materials Project

(K)2CsAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsAlBr6 framework. In the CsAlBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent AlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.36 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMoBrO4 by Materials Project

ErMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.87 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. The Er–Br bond length is 2.98 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlSbBr6 by Materials Project

(K)2TlSbBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlSbBr6 framework. In the TlSbBr6 framework, Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a linear geometry to one Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2IBr by Materials Project

(Bi)2(BiI)2BiBr2BiIBr crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight bismuth molecules; four BiBr2 ribbons oriented in the (0, 1, 0) direction; four BiI ribbons oriented in the (0, 1, 0) direction; and four BiIBr ribbons oriented in the (0, 1, 0) direction. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one I1- atom. The Bi–I bond length is 3.84 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.12 Å. Both Bi–Br bond lengths are 2.97 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KCaBr3 by Materials Project

KCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.33–3.90 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.91 Å) and four longer (2.92 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrK2Ca2 tetrahedra.

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