cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281614
title: Materials Data on K2Mn(SnSe3)2 by Materials Project

description: K2Mn(SnSe3)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.46 Å) and four longer (3.58 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.46 Å) and four longer (3.71 Å) K–Se bond lengths. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one MnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.62 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Mn2+, and one Sn4+ atom.
DOI: 10.17188/1281615
title: Materials Data on HfPbO3 by Materials Project

description: PbHfO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Hf–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ atoms.
DOI: 10.17188/1281617
title: Materials Data on Sr2NiN2 by Materials Project

description: Sr2NiN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are three shorter (2.68 Å) and two longer (2.73 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.78 Å. Ni2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Ni–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing NSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N3- site, N3- is bonded to five Sr2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1281619
title: Materials Data on AlTlSiO4 by Materials Project

description: TlAlSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 1-coordinate geometry to one O2- atom. The Tl–O bond length is 2.29 Å. Al3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tl1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Si4+ atom.
DOI: 10.17188/1281620
title: Materials Data on Cu3BiSe2IO8 by Materials Project

description: Cu3BiSe2O8I crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–I bond lengths are 3.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–I bond lengths are 3.20 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.93 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the second O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. I1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.
DOI: 10.17188/1281621
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281622
title: Materials Data on RbCuPO4 by Materials Project

description: RbCuPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1281623
title: Materials Data on EuBi2BrO4 by Materials Project

description: EuBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.46 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.53 Å. O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1281624
title: Materials Data on BiTeIO3 by Materials Project

description: BiTeO3I crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOI sheet oriented in the (0, 0, 1) direction and two BiTe2O5I sheets oriented in the (0, 0, 1) direction. In the BiOI sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each BiTe2O5I sheet, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.56–2.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent BiO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.04 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Te–O bond lengths are 2.18 Å. All Te–I bond lengths are 3.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded to two equivalent Bi3+, two equivalent Te4+, and two equivalent I1- atoms to form a mixture of distorted edge, face, and corner-sharing OBi2Te2I2 tetrahedra. Both O–I bond lengths are 3.53 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.
DOI: 10.17188/1281626
title: Materials Data on ZrAsPd by Materials Project

description: ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr and four Pd atoms.
DOI: 10.17188/1281628
title: Materials Data on Ba(C2N3)2 by Materials Project

description: Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.23 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N3- atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1281629
title: Materials Data on Ga4Hg11(AsBr4)4 by Materials Project

description: Hg11Ga2(AsBr2)4(GaBr4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four GaBr4 clusters and one Hg11Ga2(AsBr2)4 framework. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.32 Å) and three longer (2.38 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11Ga2(AsBr2)4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one As3- atom. The Hg–Hg bond length is 2.68 Å. The Hg–As bond length is 2.65 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a distorted rectangular see-saw-like geometry to one Hg+1.45+, one As3-, and two equivalent Br1- atoms. The Hg–Hg bond length is 2.67 Å. The Hg–As bond length is 2.63 Å. Both Hg–Br bond lengths are 3.64 Å. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two As3- atoms. Both Hg–As bond lengths are 2.55 Å. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg+1.45+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1281630
title: Materials Data on La2Al3Ge4 by Materials Project

description: La2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.28 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.91 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.64 Å) and two longer (2.89 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent La and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms.
DOI: 10.17188/1281631
title: Materials Data on Cs3Bi2I9 by Materials Project

description: Cs3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.13–4.53 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Bi3+ atom. In the third I1- site, I1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing ICs3Bi2 square pyramids. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom.
DOI: 10.17188/1281633
title: Materials Data on Te2S4(NCl3)3 by Materials Project

description: N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.