cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656306
title: Materials Data on Cs2SbCl6 by Materials Project

description: Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.77–3.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.50 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Sb–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the third Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom.
DOI: 10.17188/1656307
title: Materials Data on Cs4TeSe15 by Materials Project

description: Cs4TeSe15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.32 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.10 Å. Te4+ is bonded in a square co-planar geometry to four Se+0.53- atoms. There are two shorter (2.74 Å) and two longer (2.97 Å) Te–Se bond lengths. There are eight inequivalent Se+0.53- sites. In the first Se+0.53- site, Se+0.53- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.53- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.53- atoms. Both Se–Se bond lengths are 2.39 Å. In the third Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to three Cs1+, one Te4+, and two Se+0.53- atoms. There are one shorter (2.38 Å) and one longer (3.45 Å) Se–Se bond lengths. In the fourth Se+0.53- site, Se+0.53- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 3.17 Å. In the fifth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to two Cs1+, one Te4+, and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.53- site, Se+0.53- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.53- atoms. In the eighth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and three Se+0.53- atoms.
DOI: 10.17188/1656308
title: Materials Data on Li3Cr3CoO8 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: 10.17188/1656309
title: Materials Data on Li2Mn(CO3)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: 10.17188/1656310
title: Materials Data on CaLa2Ti2Mn2O12 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: 10.17188/1656311
title: Materials Data on LiCoPO4 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: 10.17188/1656312
title: Materials Data on CrFe(PO4)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: 10.17188/1656313
title: Materials Data on Sr2InReO6 by Materials Project

description: Sr2ReInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.90 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re5+, and one In3+ atom.
DOI: 10.17188/1656314
title: Materials Data on Sb3Cl11F4 by Materials Project

description: Sb3Cl11F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb3Cl11F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. Both Sb–F bond lengths are 2.16 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Sb–F bond lengths. There are eleven 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. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.
DOI: 10.17188/1656316
title: Materials Data on MgIn by Materials Project

description: MgIn is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent In atoms. There are two shorter (3.06 Å) and four longer (3.11 Å) Mg–In bond lengths. In is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1656317
title: Materials Data on Sr3Fe2O5 by Materials Project

description: Sr3Fe2O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six equivalent Sr2+ and one Fe2+ atom.
DOI: 10.17188/1656318
title: Materials Data on NaNiO2 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: 10.17188/1656319
title: Materials Data on Mg2GaW3S8 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: 10.17188/1656320
title: Materials Data on CoW3 by Materials Project

description: W3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W is bonded to eight equivalent W and four equivalent Co atoms to form distorted WCo4W8 cuboctahedra that share corners with twelve equivalent WCo4W8 cuboctahedra, edges with eight equivalent CoW12 cuboctahedra, edges with sixteen equivalent WCo4W8 cuboctahedra, faces with four equivalent CoW12 cuboctahedra, and faces with fourteen equivalent WCo4W8 cuboctahedra. All W–W bond lengths are 2.76 Å. All W–Co bond lengths are 2.76 Å. Co is bonded to twelve equivalent W atoms to form CoW12 cuboctahedra that share corners with twelve equivalent CoW12 cuboctahedra, edges with twenty-four equivalent WCo4W8 cuboctahedra, faces with six equivalent CoW12 cuboctahedra, and faces with twelve equivalent WCo4W8 cuboctahedra.
DOI: 10.17188/1656321
title: Materials Data on Na3CoPCO7 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: 10.17188/1656322
title: Materials Data on Mg3Mn by Materials Project

description: Mg3Mn crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mg3Mn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Mg–Mn bond lengths. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. Both Mg–Mn bond lengths are 2.84 Å. In the third Mg site, Mg is bonded to four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing MgMn4 tetrahedra. There are a spread of Mg–Mn bond distances ranging from 2.86–2.94 Å. Mn is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1656323
title: Materials Data on Li2CrSn(PO4)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: 10.17188/1656325
title: Materials Data on K3Ba by Materials Project

description: K3Ba is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ba atoms. All K–K bond lengths are 4.54 Å. All K–Ba bond lengths are 4.54 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ba is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1656326
title: Materials Data on Lu2CdCu2 by Materials Project

description: Lu2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.81 Å) and four longer (2.87 Å) Lu–Cu bond lengths. All Lu–Cd bond lengths are 3.28 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Lu, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.49 Å. Both Cu–Cd bond lengths are 2.99 Å. Cd is bonded to eight equivalent Lu and four equivalent Cu atoms to form a mixture of corner and face-sharing CdLu8Cu4 cuboctahedra.
DOI: 10.17188/1656327
title: Materials Data on Ti2IrPd by Materials Project

description: Ti2IrPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2IrPd ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ir and one Pd atom. The Ti–Ir bond length is 2.23 Å. The Ti–Pd bond length is 2.43 Å. Ir is bonded in a linear geometry to two equivalent Ti atoms. Pd is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1656329
title: Materials Data on Na3Zn2(MoO4)3 by Materials Project

description: Na3Zn2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.40–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Mo–O bond lengths are 1.88 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mo+5.67+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mo+5.67+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing ONa2ZnMo tetrahedra.
DOI: 10.17188/1656330
title: Materials Data on SrLaMn2O5 by Materials Project

description: LaSrMn2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 2.03–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–O bond distances ranging from 2.05–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Mn+2.50+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra.
DOI: 10.17188/1656331
title: Materials Data on LaPrZn2 by Materials Project

description: PrLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.24 Å. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.24 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.
DOI: 10.17188/1656332
title: Materials Data on VOF2 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: 10.17188/1656333
title: Materials Data on ReS6N5Cl6 by Materials Project

description: ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinate geometry to two N3+ and four Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Re–N bond length. There are a spread of Re–Cl bond distances ranging from 2.39–2.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.53 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom.
DOI: 10.17188/1656334
title: Materials Data on NpScTc2 by Materials Project

description: NpScTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Np–Tc bond lengths are 2.85 Å. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Sc–Tc bond lengths are 2.85 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Np3+ and four equivalent Sc3+ atoms.