cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280793
title: Materials Data on Tl2Mo4O13 by Materials Project

description: Tl2Mo4O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.46 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms.
DOI: 10.17188/1280794
title: Materials Data on NaPO3 by Materials Project

description: NaPO3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent P5+ atoms.
DOI: 10.17188/1280795
title: Materials Data on Ca2GaFeO5 by Materials Project

description: Ca2FeGaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Ga3+ atom.
DOI: 10.17188/1280796
title: Materials Data on NaPO3 by Materials Project

description: NaPO3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent P5+ atoms.
DOI: 10.17188/1280797
title: Materials Data on GdGa2Co by Materials Project

description: GdCoGa2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are a spread of Gd–Co bond distances ranging from 3.09–3.13 Å. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Gd–Co bond lengths. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are three shorter (2.40 Å) and two longer (2.47 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Gd, four Co, and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.88 Å. In the fourth Ga site, Ga is bonded to four Gd, four Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaGd4Ga4Co4 cuboctahedra.
DOI: 10.17188/1280799
title: Materials Data on Na2ZnSi3O8 by Materials Project

description: Na2ZnSi3O8 crystallizes in the monoclinic P2_1 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 2.41–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1280800
title: Materials Data on Si2Os3C12(ClO2)6 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: 10.17188/1280801
title: Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project

description: Na2Al2S3(O3Cl4)2 crystallizes in the monoclinic P2_1/c 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 two O2- and four Cl1- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.11 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three Cl1- atoms to form distorted NaCl3O3 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two shorter (2.92 Å) and one longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent NaCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom.
DOI: 10.17188/1280802
title: Materials Data on Os6C19O20 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: 10.17188/1280803
title: Materials Data on ReC5ClO5 by Materials Project

description: Re(CO)5Cl is Cubic alpha N2-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chlororhenium molecules and twenty formaldehyde molecules.
DOI: 10.17188/1280804
title: Materials Data on Mn2Hg(CO)10 by Materials Project

description: Mn2Hg(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Mn2Hg(CO)10 cluster. Mn2+ is bonded to one Hg2+ and five C+1.40+ atoms to form distorted corner-sharing MnHgC5 square pyramids. The Mn–Hg bond length is 2.65 Å. There is one shorter (1.82 Å) and four longer (1.86 Å) Mn–C bond length. Hg2+ is bonded in a linear geometry to two equivalent Mn2+ atoms. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.
DOI: 10.17188/1280805
title: Materials Data on Fe3C8(Br2N)8 by Materials Project

description: (FeBr4)2FeC6(NBr)6(BrCN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules, two tetrabromoiron molecules, and one FeC6(NBr)6 cluster. In the FeC6(NBr)6 cluster, Fe+2.67+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Fe–N bond distances ranging from 1.93–1.95 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom.
DOI: 10.17188/1280806
title: Materials Data on Cs3Mn3V4O16 by Materials Project

description: Cs3V4Mn3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three Mn3+ atoms.
DOI: 10.17188/1280808
title: Materials Data on PNCl2 by Materials Project

description: PNCl2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four akos000271203 molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1280813
title: Materials Data on SbP3C(NCl5)3 by Materials Project

description: CP3N3Cl7SbCl4(Cl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four chlorine molecules, two CP3N3Cl7 clusters, and two SbCl4 clusters. In each CP3N3Cl7 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.59 Å. The P–Cl bond length is 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.59 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–2.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.