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DOE OSTI2020

Materials Data on CoBr3N5 by Materials Project

CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 2-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.60–2.22 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a T-shaped geometry to one Co4+ and two equivalent N+1.40- atoms. Both N–N bond lengths are 1.20 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.90 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Br3Cl by Materials Project

Tl4Br3Cl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.50 Å. All Tl–Cl bond lengths are 3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.48 Å) and four longer (3.49 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaBr5 by Materials Project

Cs2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–3.98 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.11 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent Cs1+ and one La3+ atom to form distorted corner-sharing BrCs4La trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbAsBr6 by Materials Project

(K)2RbAsBr6 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 RbAsBr6 framework. In the RbAsBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Rb1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMoBrO4 by Materials Project

LuMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.38 Å. There are a spread of Lu–Br bond distances ranging from 2.85–2.89 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Lu–O bond distances ranging from 2.21–2.36 Å. The Lu–Br bond length is 2.99 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 1.78–1.85 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 bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4BrCl3 by Materials Project

Tl4BrCl3 is Heusler-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AlAgBr6 by Materials Project

(Na)2AgAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgAlBr6 framework. In the AgAlBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.81 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 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 Ag1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgBr4 by Materials Project

FeAgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent AgBr6 octahedra and edges with two equivalent AgBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–Br bond distances ranging from 2.35–2.39 Å. Ag1+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with two equivalent AgBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one AgBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–Br bond distances ranging from 2.76–3.15 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Fe3+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(Br2N)2 by Materials Project

Mo(NBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo6+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Mo–Br bond lengths are 2.46 Å. N1- is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (3.52 Å) and four longer (3.70 Å) N–Br bond lengths. Br1- is bonded in a single-bond geometry to one Mo6+ and four equivalent N1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbWBrO4 by Materials Project

TbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are one shorter (2.92 Å) and two longer (2.94 Å) Tb–Br bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.48 Å. The Tb–Br bond length is 3.02 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbInBr3 by Materials Project

YbInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Yb–Br bond lengths are 2.91 Å. In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are two shorter (3.30 Å) and four longer (3.48 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Yb2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Si2S8Br by Materials Project

Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Gd–S bond distances ranging from 2.88–3.07 Å. The Gd–Br bond length is 3.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six S2- and one Br1- atom. There are four shorter (2.87 Å) and two longer (3.12 Å) Gd–S bond lengths. The Gd–Br bond length is 2.92 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. Br1- is bonded in a distorted single-bond geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on P4PtBrO10 by Materials Project

PtP2O5BrP2O5 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four diphosphonate molecules and two PtP2O5Br clusters. In each PtP2O5Br cluster, Pt2+ is bonded in a 2-coordinate geometry to one O2- and one Br1- atom. The Pt–O bond length is 2.09 Å. The Pt–Br bond length is 2.39 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. The P–Br bond length is 2.73 Å. In the second P+4.75+ site, P+4.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pt2+ and one P+4.75+ atom. Br1- is bonded in a distorted bent 120 degrees geometry to one Pt2+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMoBrO4 by Materials Project

TmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.42 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Tm–Br bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. The Tm–Br bond length is 2.99 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 1.78–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgBr2Cl by Materials Project

CsHgBr2Cl is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Br1- and four equivalent Cl1- atoms to form CsBr8Cl4 cuboctahedra that share corners with twelve equivalent CsBr8Cl4 cuboctahedra, faces with six equivalent CsBr8Cl4 cuboctahedra, and faces with eight equivalent HgBr4Cl2 octahedra. All Cs–Br bond lengths are 3.94 Å. All Cs–Cl bond lengths are 4.00 Å. Hg2+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form HgBr4Cl2 octahedra that share corners with six equivalent HgBr4Cl2 octahedra and faces with eight equivalent CsBr8Cl4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Both Hg–Cl bond lengths are 2.75 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmWBrO4 by Materials Project

TmWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.42 Å. There are a spread of Tm–Br bond distances ranging from 2.88–2.92 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.41 Å. The Tm–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPtBr3N by Materials Project

KPtNBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNBr3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–Br bond lengths. Pt5+ is bonded in a distorted square co-planar geometry to one N3- and three Br1- atoms. The Pt–N bond length is 1.74 Å. There are two shorter (2.48 Å) and one longer (2.65 Å) Pt–Br bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing BrK4Pt square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(BrF)2 by Materials Project

K2Cu(BrF)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent Br1- and four equivalent F1- atoms to form a mixture of distorted edge and corner-sharing KBr2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–Br bond lengths are 3.32 Å. All K–F bond lengths are 2.51 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.51 Å. Br1- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. F1- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗