cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745729
title: Materials Data on Li2Mn2F7 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: 10.17188/1745730
title: Materials Data on Ba2UBeO6 by Materials Project

description: Ba2BeUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BeO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 2.91 Å. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 2.00 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Be2+, and one U6+ atom.
DOI: 10.17188/1745731
title: Materials Data on PrAgGe by Materials Project

description: PrAgGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded to six equivalent Ag and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing PrAg6Ge6 cuboctahedra. There are three shorter (3.20 Å) and three longer (3.37 Å) Pr–Ag bond lengths. There are three shorter (3.12 Å) and three longer (3.46 Å) Pr–Ge bond lengths. Ag is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.68 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ag atoms.
DOI: 10.17188/1745732
title: Materials Data on Ca2ZnGa by Materials Project

description: Ca2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnGa ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one Ga atom. The Ca–Zn bond length is 3.19 Å. The Ca–Ga bond length is 2.87 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Ga is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1745733
title: Materials Data on B3H5N3 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: 10.17188/1745734
title: Materials Data on Y2MgCd by Materials Project

description: MgY2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Mg–Y bond lengths are 3.27 Å. Y is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Y–Cd bond lengths are 3.27 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1745736
title: Materials Data on K9FeS7 by Materials Project

description: K9FeS7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.17–3.60 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.24–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.17–3.49 Å. In the fourth K1+ site, K1+ is bonded to six S+1.71- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with two equivalent FeS4 tetrahedra, and a cornercorner with one KS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–S bond distances ranging from 3.15–3.56 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.18–3.40 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.39 Å. In the seventh K1+ site, K1+ is bonded to four S+1.71- atoms to form distorted KS4 trigonal pyramids that share a cornercorner with one KS6 octahedra, corners with three equivalent FeS4 tetrahedra, and an edgeedge with one KS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of K–S bond distances ranging from 3.09–3.36 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.60 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.77 Å. Fe3+ is bonded to four S+1.71- atoms to form FeS4 tetrahedra that share corners with two equivalent KS6 octahedra and corners with three equivalent KS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are three shorter (2.31 Å) and one longer (2.32 Å) Fe–S bond lengths. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the second S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the fourth S+1.71- site, S+1.71- is bonded in a 7-coordinate geometry to seven K1+ and one S+1.71- atom. The S–S bond length is 2.15 Å. In the fifth S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to six K1+ and one Fe3+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a 9-coordinate geometry to eight K1+ and one S+1.71- atom.
DOI: 10.17188/1745737
title: Materials Data on P2S by Materials Project

description: SP2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. P1+ is bonded in a linear geometry to two equivalent S2- atoms. Both P–S bond lengths are 2.39 Å. S2- is bonded in a 4-coordinate geometry to four equivalent P1+ atoms.
DOI: 10.6084/m9.figshare.1189284
title: S7 sandstone

description: Micro-CT image of S7 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S7.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S7.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745740
title: Materials Data on Nb4SiTe4 by Materials Project

description: Nb4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Nb4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the third Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.64 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. In the fourth Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Nb3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.
DOI: 10.17188/1745741
title: Materials Data on SnWO4 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: 10.17188/1745742
title: Materials Data on W(NF2)3 by Materials Project

description: (WF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four tungsten hexafluoride molecules.
DOI: 10.17188/1745743
title: Materials Data on Li2FeBO4 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: 10.17188/1745744
title: Materials Data on NaNb4(PO4)6 by Materials Project

description: NaNb4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.53 Å. There are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom.
DOI: 10.17188/1745745
title: Materials Data on Li3V2F12 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: 10.17188/1745747
title: Materials Data on YTh by Materials Project

description: ThY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with eighteen equivalent ThY6Th6 cuboctahedra, edges with six equivalent ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with eight equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with eighteen equivalent YY6Th6 cuboctahedra, edges with six equivalent YY6Th6 cuboctahedra, edges with twelve equivalent ThY6Th6 cuboctahedra, faces with eight equivalent YY6Th6 cuboctahedra, and faces with twelve equivalent ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.53 Å.
DOI: 10.17188/1745748
title: Materials Data on Li4Mn2Co3Cu3O16 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: 10.17188/1745749
title: Materials Data on Li2Mn3CuO8 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: 10.17188/1745750
title: Materials Data on Te(Br3O4)2 by Materials Project

description: Te(O2)3(BrO)2(Br)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four hypobromous acid molecules, two tellurium molecules, and four trioxidane molecules.
DOI: 10.17188/1745751
title: Materials Data on CsNb3VCl11 by Materials Project

description: CsNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent CsCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Cs–Cl bond distances ranging from 3.52–3.89 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent CsCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.65 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent CsCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.45–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Nb2+, and one V4+ atom.
DOI: 10.17188/1745752
title: Materials Data on NaLuTiO4 by Materials Project

description: NaLuTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. Lu3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.10–2.70 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Lu3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLu2Ti2 tetrahedra.
DOI: 10.17188/1745753
title: Materials Data on LaMg by Materials Project

description: MgLa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.48 Å. There are a spread of Mg–La bond distances ranging from 3.43–3.63 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and six La atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.50–4.09 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–La bond distances ranging from 3.39–3.74 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to five Mg and seven La atoms. There are a spread of La–La bond distances ranging from 3.46–3.65 Å. In the second La site, La is bonded to five Mg and seven La atoms to form distorted LaLa7Mg5 cuboctahedra that share corners with six equivalent LaLa7Mg5 cuboctahedra, edges with six equivalent LaLa6Mg6 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.65 Å) La–La bond lengths. In the third La site, La is bonded to six Mg and six La atoms to form distorted LaLa6Mg6 cuboctahedra that share corners with six equivalent LaLa6Mg6 cuboctahedra, edges with six equivalent LaLa7Mg5 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. Both La–La bond lengths are 3.65 Å.
DOI: 10.17188/1745754
title: Materials Data on ZrPbO3 by Materials Project

description: PbZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Pb–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1745755
title: Materials Data on MgCrPt2 by Materials Project

description: MgCrPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCrPt2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.51 Å. Cr2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Cr–Pt bond lengths are 2.26 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Cr2+ atom.
DOI: 10.17188/1745756
title: Materials Data on Na3W2N5 by Materials Project

description: Na3W2N5 is Chalcostibite-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.36 Å) and two longer (2.41 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.77–1.98 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two equivalent NNa4W trigonal bipyramids, corners with three equivalent NNa2W2 trigonal pyramids, and an edgeedge with one NNa4W trigonal bipyramid. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded to two Na1+ and two W6+ atoms to form distorted NNa2W2 trigonal pyramids that share corners with three equivalent NNa4W trigonal bipyramids and a cornercorner with one NNa2W2 trigonal pyramid.
DOI: 10.17188/1745757
title: Materials Data on TiTc2Sn by Materials Project

description: TiTc2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.76 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ti4+ and four equivalent Sn2+ atoms. All Tc–Sn bond lengths are 2.76 Å. Sn2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.