cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705187
title: Materials Data on NdB7ClO18 by Materials Project

description: NdB7O18Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.84 Å. There are seven inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1705188
title: Materials Data on RbAlH4 by Materials Project

description: RbAlH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.15 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom.
DOI: 10.17188/1705189
title: Materials Data on OsC8I4N3OF by Materials Project

description: CC2NOsCNOI3FC4NI crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four aziridine molecules, four methane molecules, four C4NI clusters, and four OsCNOI3F clusters. In each C4NI cluster, there are four inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C+2.25+ site, C+2.25+ is bonded in a linear geometry to two C+2.25+ atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–C bond length. In the third C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–N bond length is 1.28 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a bent 150 degrees geometry to one C+2.25+ and one I1- atom. The C–I bond length is 2.00 Å. N3- is bonded in a linear geometry to two C+2.25+ atoms. I1- is bonded in a distorted single-bond geometry to one C+2.25+ atom. In each OsCNOI3F cluster, Os2- is bonded in a distorted linear geometry to one N3-, three I1-, and one F1- atom. The Os–N bond length is 1.75 Å. There are a spread of Os–I bond distances ranging from 2.63–2.80 Å. The Os–F bond length is 1.93 Å. C+2.25+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.10 Å. N3- is bonded in a linear geometry to one Os2- and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N3- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Os2-, one C+2.25+, and one F1- atom. The I–F bond length is 3.16 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Os2- atom. F1- is bonded in a single-bond geometry to one Os2- and one I1- atom.
DOI: 10.17188/1705190
title: Materials Data on CaP3NO9 by Materials Project

description: (Ca(PO3)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Ca(PO3)3 framework. In the Ca(PO3)3 framework, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1705191
title: Materials Data on Ce2(PRh)3 by Materials Project

description: Ce2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2(RhP)3 ribbon oriented in the (0, 0, 1) direction. Ce is bonded in a linear geometry to one Rh and one P atom. The Ce–Rh bond length is 2.13 Å. The Ce–P bond length is 2.52 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one Ce and one P atom. The Rh–P bond length is 2.29 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one Ce and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1705193
title: Materials Data on Cr4OF11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1705194
title: Materials Data on Pt(NCl)2 by Materials Project

description: Pt(NCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cis-diaminedichloroplatinum molecules. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to two N and two Cl1- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Pt–N bond length. There are one shorter (2.37 Å) and one longer (2.41 Å) Pt–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Pt2+ atom. In the second N site, N is bonded in a single-bond geometry to one Pt2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1705195
title: Materials Data on Li4MnOF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1705196
title: Materials Data on TcNO2 by Materials Project

description: TcNO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two TcNO2 frameworks. Tc7+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.02 Å. N3- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.69 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tc7+ and one N3- atom.
DOI: 10.17188/1705197
title: Materials Data on In3Sn3Au4 by Materials Project

description: Au4In3Sn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to one Au, four In, and three equivalent Sn atoms. The Au–Au bond length is 2.85 Å. All Au–In bond lengths are 2.85 Å. There are one shorter (3.07 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to one Au, four In, and three equivalent Sn atoms. The Au–Au bond length is 2.86 Å. There are three shorter (2.86 Å) and one longer (2.88 Å) Au–In bond lengths. There are one shorter (3.08 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 8-coordinate geometry to one Au, one In, and six Sn atoms. The Au–In bond length is 2.88 Å. There are a spread of Au–Sn bond distances ranging from 2.83–3.15 Å. In the fourth Au site, Au is bonded in a 8-coordinate geometry to one Au, three equivalent In, and four Sn atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Au–In bond lengths. There are a spread of Au–Sn bond distances ranging from 2.84–3.14 Å. There are three inequivalent In sites. In the first In site, In is bonded to four Au atoms to form a mixture of edge and corner-sharing InAu4 tetrahedra. In the second In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the third In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with six equivalent InAu4 tetrahedra and edges with three equivalent SnAu4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with six equivalent SnAu4 tetrahedra and edges with three equivalent InAu4 tetrahedra. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Au atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1705198
title: Materials Data on La4Fe(NiO5)2 by Materials Project

description: La4Fe(NiO5)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five NiO6 octahedra, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLa5Fe octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Ni+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni+2.50+ atoms. In the seventh O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1705199
title: Materials Data on Dy3Lu by Materials Project

description: LuDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Dy atoms to form LuDy12 cuboctahedra that share corners with six equivalent LuDy12 cuboctahedra, corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eighteen equivalent DyDy8Lu4 cuboctahedra, faces with eight equivalent LuDy12 cuboctahedra, and faces with twelve equivalent DyDy8Lu4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.59 Å) Lu–Dy bond lengths. Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with fourteen equivalent DyDy8Lu4 cuboctahedra, edges with six equivalent LuDy12 cuboctahedra, edges with twelve equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Lu4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.51–3.61 Å.
DOI: 10.17188/1705200
title: Materials Data on Ca2CoO3 by Materials Project

description: Ca2CoO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four O2- atoms to form distorted corner-sharing CaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.31 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.12 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Co2+ atom to form corner-sharing OCa3Co trigonal pyramids.
DOI: 10.17188/1705201
title: Materials Data on Mn2CoIr by Materials Project

description: Mn2IrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mn2IrCo ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to one Ir and one Co atom. The Mn–Ir bond length is 2.38 Å. The Mn–Co bond length is 2.42 Å. Ir is bonded in a linear geometry to two equivalent Mn atoms. Co is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1705202
title: Materials Data on AsPd6Pb by Materials Project

description: Pd6PbAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Pb, and three equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. The Pd–Pb bond length is 2.94 Å. All Pd–As bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to seven Pd, three equivalent Pb, and one As atom. There are three shorter (2.69 Å) and one longer (2.84 Å) Pd–Pd bond lengths. All Pd–Pb bond lengths are 2.86 Å. The Pd–As bond length is 2.56 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 8-coordinate geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1705204
title: Materials Data on TiFeGe by Materials Project

description: TiFeGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Fe and six Ge atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Ti–Fe bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.59–3.14 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Fe and five Ge atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Ti–Fe bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.59–2.65 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Fe and five Ge atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–Ge bond distances ranging from 2.61–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ti, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Ti, one Fe, and four Ge atoms. There are two shorter (2.40 Å) and two longer (2.45 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Ti and six Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Fe atoms.
DOI: 10.17188/1705205
title: Materials Data on Li3Co2(CO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1705206
title: Materials Data on Sb2C6(Br3N)3 by Materials Project

description: 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.