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DOE OSTI2020

Materials Data on MgTe2O5 by Materials Project

MgTe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Te4+ atoms.

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Materials Data on NaCu2O3 by Materials Project

NaCu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Cu–O bond distances ranging from 2.03–2.12 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.90 Å) and two longer (2.62 Å) Cu–O bond lengths. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (1.89 Å) and four longer (2.24 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Cu+2.50+ atoms.

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Materials Data on Na2TiGeO5 by Materials Project

Na2TiGeO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.33 Å) and two longer (2.70 Å) Na–O bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.72 Å) and four longer (2.01 Å) Ti–O bond length. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti4+ atom.

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Materials Data on LuCuS2 by Materials Project

LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.

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Materials Data on Li2CrCl4 by Materials Project

Li2CrCl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.79 Å) Li–Cl bond lengths. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are four shorter (2.40 Å) and two longer (2.85 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cr2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr2+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids.

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Materials Data on CsSbCl6 by Materials Project

CsSbCl6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.94 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.

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Materials Data on TlCoCl3 by Materials Project

TlCoCl3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.44 Å. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Tl–Cl bond distances ranging from 3.41–3.87 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.

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Materials Data on CuMo3Cl7 by Materials Project

Mo3CuCl7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom.

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Materials Data on RbC8 by Materials Project

RbC8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to twelve C+0.12- atoms to form edge-sharing RbC12 cuboctahedra. There are eight shorter (3.21 Å) and four longer (3.23 Å) Rb–C bond lengths. There are two inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and three C+0.12- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to one Rb1+ and three C+0.12- atoms. The C–C bond length is 1.44 Å.

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Materials Data on LuAg4 by Materials Project

LuAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve Ag atoms to form LuAg12 cuboctahedra that share corners with twelve AgLu3Ag9 cuboctahedra, edges with eight equivalent LuAg12 cuboctahedra, edges with sixteen AgLu3Ag9 cuboctahedra, faces with two equivalent LuAg12 cuboctahedra, and faces with sixteen AgLu3Ag9 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.05 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.06 Å. In the second Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.06 Å) Ag–Ag bond lengths.

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Materials Data on CsAuBr3 by Materials Project

CsAuBr3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight AuBr6 octahedra. There are four shorter (3.99 Å) and eight longer (4.07 Å) Cs–Br bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Br1- atoms to form distorted AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (3.40 Å) Au–Br bond lengths. In the second Au2+ site, Au2+ is bonded to six Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (3.09 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and two Au2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.

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Materials Data on KIn9Ni2 by Materials Project

KNi2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded to twelve equivalent In atoms to form face-sharing KIn12 cuboctahedra. All K–In bond lengths are 3.86 Å. Ni is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.55 Å) and six longer (2.91 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Ni, and eight In atoms. There are a spread of In–In bond distances ranging from 3.17–3.32 Å. In the second In site, In is bonded in a linear geometry to two equivalent Ni and eight equivalent In atoms.

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Materials Data on K2SnCl6 by Materials Project

K2SnCl6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent SnCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.49–3.72 Å. Sn4+ is bonded to six Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.47 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn4+ atom.

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Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

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Materials Data on Rb2TeBr6 by Materials Project

Rb2TeBr6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.78–4.11 Å. Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrRb4Te square pyramids.

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Materials Data on Sm4Ga16Co3 by Materials Project

Sm4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form SmGa12 cuboctahedra that share corners with eight equivalent SmGa12 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with two equivalent GaSm4Ga8 cuboctahedra, faces with five equivalent SmGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Sm–Ga bond distances ranging from 3.04–3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaSm4Ga8 cuboctahedra and faces with eight equivalent SmGa12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.46 Å) Co–Ga bond lengths. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent SmGa12 cuboctahedra, a faceface with one GaSm4Ga8 cuboctahedra, and faces with four equivalent SmGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms.

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Materials Data on Rb2NbCl6 by Materials Project

Rb2NbCl6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent NbCl6 octahedra. There are eight shorter (3.63 Å) and four longer (3.68 Å) Rb–Cl bond lengths. Nb4+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.45 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom.

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Materials Data on CuMo3Br7 by Materials Project

Mo3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms.

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