cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268817
title: Materials Data on La10Si8O3 by Materials Project

description: La10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.25 Å) and two longer (3.31 Å) La–Si bond lengths. Both La–O bond lengths are 2.85 Å. In the second La3+ site, La3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (3.09 Å) and two longer (3.17 Å) La–Si bond lengths. Both La–O bond lengths are 2.34 Å. In the third La3+ site, La3+ is bonded to twelve equivalent Si3- atoms to form face-sharing LaSi12 cuboctahedra. All La–Si bond lengths are 3.35 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to nine La3+ atoms. O2- is bonded to six La3+ atoms to form corner-sharing OLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.
DOI: 10.17188/1268818
title: Materials Data on Sr2AlCO3F5 by Materials Project

description: Sr2AlCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.60 Å. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.87 Å. There are a spread of Al–F bond distances ranging from 1.81–1.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom.
DOI: 10.17188/1268820
title: Materials Data on Na4Zr2(SiO4)3 by Materials Project

description: Na4Zr2Si3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.52 Å) Na–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1268821
title: Materials Data on Sr(ClO2)2 by Materials Project

description: Sr(O2Cl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Sr(O2Cl)2 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.65 Å. O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1268822
title: Materials Data on Na3OsO5 by Materials Project

description: Na3OsO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids and corners with six equivalent OsO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. Os7+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of Os–O bond distances ranging from 1.79–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and one Os7+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Os7+ atom to form distorted corner-sharing ONa3Os tetrahedra.
DOI: 10.17188/1268823
title: Materials Data on Ag2H3IO6 by Materials Project

description: Ag2H3IO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.44 Å) and three longer (2.70 Å) Ag–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ag2+, one H1+, and one I5+ atom. The O–I bond length is 1.92 Å. I5+ is bonded in an octahedral geometry to six equivalent O2- atoms.
DOI: 10.17188/1268824
title: Materials Data on Ba(Mo3O5)2 (SG:62) 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: 10.17188/1268825
title: Materials Data on K3Co2F7 (SG:139) 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: 10.17188/1268826
title: Materials Data on Ba6Er2Ga4O15 by Materials Project

description: Ba6Er2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There is three shorter (1.88 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent ErO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Er3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Er3+, and one Ga3+ atom.
DOI: 10.17188/1268827
title: Materials Data on KZrH2OF5 by Materials Project

description: KZrH2OF5 crystallizes in the monoclinic P2_1/c 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 one O2- and seven F1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–F bond distances ranging from 2.68–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.38 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.35 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Zr4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Zr4+, and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom.
DOI: 10.17188/1268828
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268829
title: Materials Data on VS2Br2N3 by Materials Project

description: VN3S2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and one VN3S2 cluster. In the VN3S2 cluster, V3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.74–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one V3+ and one S2- atom. The N–S bond length is 1.59 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N3- atoms.
DOI: 10.17188/1268831
title: Materials Data on LiEu(PO3)4 by Materials Project

description: LiEu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1268832
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.09 Å) and three longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1268833
title: Materials Data on Na5AlP2(O4F)2 by Materials Project

description: Na5Al(PO4)2F2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with three equivalent AlO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. All Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Na–O bond lengths are 2.38 Å. All Na–F bond lengths are 2.36 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. The Na–F bond length is 2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent AlO4F2 octahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. Both Na–F bond lengths are 2.47 Å. In the fifth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.47 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent NaO3F3 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with five NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom.
DOI: 10.17188/1268835
title: Materials Data on KRe2O4F7 by Materials Project

description: KRe2O4F7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two KRe2O4F7 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.07 Å. There are a spread of K–F bond distances ranging from 2.78–2.92 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom.
DOI: 10.17188/1268836
title: Materials Data on ZrCoF6 (SG:225) 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: 10.17188/1268837
title: Materials Data on Re2S2NCl11 by Materials Project

description: Re2Cl9NS2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four Re2Cl9 clusters. In each NS2Cl2 cluster, N5+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.54 Å. S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. Cl1- is bonded in a single-bond geometry to one S2- atom. In each Re2Cl9 cluster, Re5+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.