cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683815
title: Materials Data on Th2CuSi3 by Materials Project

description: Th2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing ThCu3Si9 cuboctahedra. All Th–Cu bond lengths are 3.17 Å. There are six shorter (3.12 Å) and three longer (3.17 Å) Th–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Cu–Si bond lengths are 2.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms.
DOI: 10.17188/1683816
title: Materials Data on Cs2CoCl4 by Materials Project

description: Cs2CoCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.88 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Co–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom.
DOI: 10.17188/1683817
title: Materials Data on LaSmS2 by Materials Project

description: SmLaS2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm2+ is bonded to four equivalent La2+ and ten S2- atoms to form distorted SmLa4S10 tetrahedra that share corners with four equivalent SLa4Sm6 tetrahedra, corners with six equivalent SmLa4S10 tetrahedra, corners with twelve equivalent LaSm4S4 tetrahedra, edges with six equivalent SLa4Sm6 tetrahedra, faces with four equivalent LaSm4S4 tetrahedra, and faces with twelve equivalent SmLa4S10 tetrahedra. All Sm–La bond lengths are 3.08 Å. There are four shorter (3.08 Å) and six longer (3.55 Å) Sm–S bond lengths. La2+ is bonded to four equivalent Sm2+ and four equivalent S2- atoms to form distorted LaSm4S4 tetrahedra that share corners with twelve equivalent SmLa4S10 tetrahedra, corners with sixteen SSm4 tetrahedra, edges with six equivalent SSm4 tetrahedra, edges with twelve equivalent LaSm4S4 tetrahedra, faces with four equivalent SmLa4S10 tetrahedra, and faces with four equivalent SLa4Sm6 tetrahedra. All La–S bond lengths are 3.08 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sm2+ atoms to form distorted SSm4 tetrahedra that share corners with four equivalent LaSm4S4 tetrahedra, corners with twenty-four SSm4 tetrahedra, edges with six equivalent LaSm4S4 tetrahedra, and faces with four equivalent SLa4Sm6 tetrahedra. In the second S2- site, S2- is bonded to six equivalent Sm2+ and four equivalent La2+ atoms to form distorted SLa4Sm6 tetrahedra that share corners with four equivalent SmLa4S10 tetrahedra, corners with twelve equivalent LaSm4S4 tetrahedra, corners with eighteen SSm4 tetrahedra, edges with six equivalent SmLa4S10 tetrahedra, faces with four equivalent LaSm4S4 tetrahedra, and faces with sixteen SLa4Sm6 tetrahedra.
DOI: 10.17188/1683818
title: Materials Data on K3InF6 by Materials Project

description: K3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to five K1+ and one In3+ atom.
DOI: 10.17188/1683819
title: Materials Data on K3Na by Materials Project

description: K3Na is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Na atoms to form distorted KK8Na4 cuboctahedra that share corners with twelve equivalent KK8Na4 cuboctahedra, edges with eight equivalent NaK12 cuboctahedra, edges with sixteen equivalent KK8Na4 cuboctahedra, faces with four equivalent NaK12 cuboctahedra, and faces with fourteen equivalent KK8Na4 cuboctahedra. All K–K bond lengths are 4.46 Å. All K–Na bond lengths are 4.46 Å. Na is bonded to twelve equivalent K atoms to form distorted NaK12 cuboctahedra that share corners with twelve equivalent NaK12 cuboctahedra, edges with twenty-four equivalent KK8Na4 cuboctahedra, faces with six equivalent NaK12 cuboctahedra, and faces with twelve equivalent KK8Na4 cuboctahedra.
DOI: 10.17188/1683820
title: Materials Data on Tm2MnS4 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: 10.17188/1683821
title: Materials Data on Cs2NbAgF6 by Materials Project

description: Cs2NbAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NbF6 octahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.28 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.12 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.51 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Nb3+, and one Ag1+ atom.
DOI: 10.17188/1683822
title: Materials Data on Ti3Mn2Cr(PO4)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: 10.17188/1683823
title: Materials Data on P4H4PtIO10 by Materials Project

description: PtI(P2H2O5)2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four iodoplatinum molecules and two P2H2O5 clusters. In each P2H2O5 cluster, P3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P3+ and one H1+ atom.
DOI: 10.17188/1683824
title: Materials Data on ScOs3 by Materials Project

description: ScOs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded to twelve Os1- atoms to form ScOs12 cuboctahedra that share corners with four equivalent ScOs12 cuboctahedra, edges with eight equivalent ScOs12 cuboctahedra, edges with sixteen equivalent OsSc4Os8 cuboctahedra, faces with four equivalent ScOs12 cuboctahedra, and faces with eight equivalent OsSc4Os8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.81 Å) Sc–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded to four equivalent Sc3+ and eight Os1- atoms to form distorted OsSc4Os8 cuboctahedra that share corners with twelve equivalent OsSc4Os8 cuboctahedra, edges with eight equivalent ScOs12 cuboctahedra, edges with eight equivalent OsSc4Os8 cuboctahedra, faces with four equivalent ScOs12 cuboctahedra, and faces with ten equivalent OsSc4Os8 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.81 Å) Os–Os bond lengths. In the second Os1- site, Os1- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ and eight equivalent Os1- atoms.
DOI: 10.17188/1683825
title: Materials Data on Nb2CrOs by Materials Project

description: Nb2CrOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2CrOs ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Cr and one Os atom. The Nb–Cr bond length is 2.74 Å. The Nb–Os bond length is 2.30 Å. Cr is bonded in a linear geometry to two equivalent Nb atoms. Os is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1683826
title: Materials Data on ThGeSe by Materials Project

description: ThGeSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the third Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. All Se–Th bond lengths are 3.03 Å. In the fourth Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. The Se–Th bond length is 3.15 Å.
DOI: 10.17188/1683827
title: Materials Data on PrSmIr2 by Materials Project

description: SmPrIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.07 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pr–Ir bond lengths are 3.07 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pr atoms.
DOI: 10.17188/1683828
title: Materials Data on PtO6 by Materials Project

description: PtO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pt is bonded in an octahedral geometry to six O atoms. All Pt–O bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom.
DOI: 10.17188/1683829
title: Materials Data on CeMg3 by Materials Project

description: Mg3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with twelve equivalent MgCe4Mg8 cuboctahedra, edges with eight equivalent CeMg12 cuboctahedra, edges with sixteen equivalent MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with fourteen equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.38 Å. All Mg–Ce bond lengths are 3.38 Å. Ce is bonded to twelve equivalent Mg atoms to form CeMg12 cuboctahedra that share corners with twelve equivalent CeMg12 cuboctahedra, edges with twenty-four equivalent MgCe4Mg8 cuboctahedra, faces with six equivalent CeMg12 cuboctahedra, and faces with twelve equivalent MgCe4Mg8 cuboctahedra.
DOI: 10.17188/1683830
title: Materials Data on K3ScCl6 by Materials Project

description: K3ScCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.66 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.61 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.53 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.46–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Sc3+ atom.
DOI: 10.17188/1683831
title: Materials Data on TmWBrO4 by Materials Project

description: TmWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.42 Å. There are a spread of Tm–Br bond distances ranging from 2.88–2.92 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.41 Å. The Tm–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.
DOI: 10.17188/1683832
title: Materials Data on Ti3VSb2(PO4)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: 10.17188/1683833
title: Materials Data on AlGaCo2 by Materials Project

description: Co2GaAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Al atoms. All Co–Ga bond lengths are 2.49 Å. All Co–Al bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1683834
title: Materials Data on O2 by Materials Project

description: O2 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1683835
title: Materials Data on KCu2SbSe3 by Materials Project

description: KCu2SbSe3 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 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.76 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.66 Å) and two longer (2.67 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom.
DOI: 10.17188/1683836
title: Materials Data on TbPPd by Materials Project

description: TbPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Tb–Pd bond distances ranging from 3.02–3.27 Å. There are a spread of Tb–P bond distances ranging from 2.86–2.93 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Pd, and four equivalent P atoms. Both Pd–Pd bond lengths are 3.06 Å. There are three shorter (2.56 Å) and one longer (2.80 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Pd atoms.
DOI: 10.17188/1683837
title: Materials Data on CdS2(NO7)2 by Materials Project

description: CdS2(NO7)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdS2(NO7)2 clusters. Cd is bonded in a linear geometry to two equivalent O atoms. Both Cd–O bond lengths are 2.07 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.16 Å) and one longer (1.60 Å) N–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cd and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one N and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom.