cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678144
title: Materials Data on Ce(Ga4Co)2 by Materials Project

description: Ce(CoGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.09–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.31–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.95 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded to four equivalent Co and eight Ga atoms to form distorted face-sharing GaGa8Co4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.66–2.92 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.05 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and six Ga atoms. There are one shorter (2.78 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.13 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Co and eight Ga atoms. Both Ga–Ga bond lengths are 3.05 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two Co, and eight Ga atoms. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Ga atoms.
DOI: 10.17188/1678145
title: Materials Data on NaCl3 by Materials Project

description: NaCl3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaCl3 sheets oriented in the (1, 0, 0) direction. Na is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.89–3.11 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.20 Å. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.44 Å. In the third Cl site, Cl is bonded in a linear geometry to two Cl atoms.
DOI: 10.17188/1678147
title: Materials Data on B3H5N3 by Materials Project

description: B3N3H5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 1-(1,3,5,2,4$l^{2},6$l^{2}-triazatriborinan-2-yl)-1,3,5,2$l^{2},4$l^{2},6$l^{2}-triazatriborinane molecules. there are four inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a trigonal planar geometry to two N+2.67- and one H1+ atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B1+ site, B1+ is bonded in a trigonal planar geometry to two N+2.67- and one H1+ atom. There is one shorter (1.43 Å) and one longer (1.45 Å) B–N bond length. The B–H bond length is 1.20 Å. In the third B1+ site, B1+ is bonded in a trigonal planar geometry to three N+2.67- atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–N bond length. In the fourth B1+ site, B1+ is bonded in a trigonal planar geometry to two equivalent N+2.67- and one H1+ atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are four inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three B1+ atoms. In the second N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two B1+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two B1+ and one H1+ atom. The N–H bond length is 1.01 Å. In the fourth N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two equivalent B1+ and one H1+ atom. The N–H bond length is 1.01 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom.
DOI: 10.17188/1678149
title: Materials Data on LaZrF7 by Materials Project

description: LaZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.31–2.50 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Zr–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr4+ atom.
DOI: 10.17188/1678150
title: Materials Data on Er3(In2Co)2 by Materials Project

description: Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.78 Å) and one longer (3.16 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.14–3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Er, three Co, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms.
DOI: 10.17188/1678152
title: Materials Data on SnH4SNO4F by Materials Project

description: NH4SnSO4F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and two SnSO4F sheets oriented in the (0, 1, 0) direction. In each SnSO4F sheet, Sn4+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.21–2.66 Å. The Sn–F bond length is 2.09 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one S2- atom. F1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1678153
title: Materials Data on LaZn2Ag by Materials Project

description: LaAgZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Zn atoms. All La–Ag bond lengths are 3.49 Å. All La–Zn bond lengths are 3.02 Å. Ag is bonded in a distorted body-centered cubic geometry to six equivalent La and eight equivalent Zn atoms. All Ag–Zn bond lengths are 3.02 Å. Zn is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Ag atoms.
DOI: 10.17188/1678154
title: Materials Data on TbB7Mo3 by Materials Project

description: TbMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Tb–B bond distances ranging from 2.70–3.32 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.35–2.55 Å. In the second Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.34 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.25–2.36 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Tb3+, five Mo2+, and two equivalent B+1.29- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Tb3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Tb3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.81 Å. In the fifth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to three equivalent Tb3+, three equivalent Mo2+, and three B+1.29- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–B bond length. In the sixth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms. In the seventh B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms.
DOI: 10.17188/1678156
title: Materials Data on La3Nd(GaO3)4 by Materials Project

description: NdLa3(GaO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nd3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Ga–O bond lengths are 2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one La3+, and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.
DOI: 10.17188/1678157
title: Materials Data on Li7W5O16 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: 10.17188/1678158
title: Materials Data on NaLiLu2F8 by Materials Project

description: LiNaLu2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.53 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.41 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiLu2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiLu2 trigonal pyramids.
DOI: 10.17188/1678159
title: Materials Data on YbMg3 by Materials Project

description: Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Yb bond lengths are 3.22 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Yb atoms. All Mg–Yb bond lengths are 3.72 Å. Yb is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1678160
title: Materials Data on Li3V2(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: 10.17188/1678161
title: Materials Data on BiRhS by Materials Project

description: RhBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent S atoms to form RhBi3S3 octahedra that share corners with twelve equivalent RhBi3S3 octahedra, corners with three equivalent BiRh3S tetrahedra, and corners with three equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Rh–Bi bond lengths are 2.71 Å. All Rh–S bond lengths are 2.47 Å. Bi is bonded to three equivalent Rh and one S atom to form distorted BiRh3S tetrahedra that share corners with three equivalent RhBi3S3 octahedra, corners with six equivalent BiRh3S tetrahedra, and corners with nine equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–S bond length is 2.65 Å. S is bonded to three equivalent Rh and one Bi atom to form SBiRh3 trigonal pyramids that share corners with three equivalent RhBi3S3 octahedra, corners with nine equivalent BiRh3S tetrahedra, and corners with six equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1678162
title: Materials Data on SrNp(PO4)2 by Materials Project

description: SrNp(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.21–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Np4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Np4+, and one P5+ atom.
DOI: 10.17188/1678164
title: Materials Data on CsK(Fe2S3)2 by Materials Project

description: CsK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.77 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1678165
title: Materials Data on EuCrO3 by Materials Project

description: EuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.73 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OEu2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1678166
title: Materials Data on Co5(SiN3)2 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: 10.17188/1678167
title: Materials Data on Ga2FeSe4 by Materials Project

description: FeGa2Se4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with eight equivalent GaSe4 tetrahedra. All Fe–Se bond lengths are 2.44 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Fe2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1678168
title: Materials Data on Mo2H37C12N3Cl8 by Materials Project

description: Mo2HCl8(N(CH3)4)3 is Titanium Disilicide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four Mo2HCl8 clusters. In each Mo2HCl8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to one H1+ and five Cl1- atoms to form face-sharing MoHCl5 octahedra. The Mo–H bond length is 1.81 Å. There are a spread of Mo–Cl bond distances ranging from 2.44–2.54 Å. In the second Mo6+ site, Mo6+ is bonded to one H1+ and five Cl1- atoms to form face-sharing MoHCl5 octahedra. The Mo–H bond length is 1.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. H1+ is bonded in an L-shaped geometry to two Mo6+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ atoms.