cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720041
title: Materials Data on Ag(AsSe2)3 by Materials Project

description: Ag(AsSe2)2As(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two arsenic molecules; four selenium molecules; and one Ag(AsSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(AsSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.68 Å. As+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both As–Se bond lengths are 2.39 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one As+3.67+, and one Se2- atom. The Se–Se bond length is 2.60 Å.
DOI: 10.17188/1720042
title: Materials Data on CsB5O8 by Materials Project

description: CsB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.26 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms.
DOI: 10.17188/1720043
title: Materials Data on BaCuGe by Materials Project

description: BaCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing BaCu6Ge6 cuboctahedra. All Ba–Cu bond lengths are 3.52 Å. All Ba–Ge bond lengths are 3.52 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Cu atoms.
DOI: 10.17188/1720044
title: Materials Data on Ni4As3S5 by Materials Project

description: Ni4As3S5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Ni–S bond lengths are 2.33 Å. In the second Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. As+0.67+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni2+ and one As+0.67+ atom to form corner-sharing SNi3As tetrahedra. In the third S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra.
DOI: 10.17188/1720045
title: Materials Data on TmNiGe2 by Materials Project

description: TmNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.12 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.19 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1720046
title: Materials Data on Na2Li5Ti3Fe(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: 10.17188/1720047
title: Materials Data on Ta2GaCo3 by Materials Project

description: Ta2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.89 Å) and three longer (2.98 Å) Ta–Ta bond lengths. There are three shorter (2.73 Å) and six longer (2.85 Å) Ta–Co bond lengths. All Ta–Ga bond lengths are 2.87 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Ga atoms to form CoTa6Ga2Co4 cuboctahedra that share corners with four equivalent GaTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Ga2Co4 cuboctahedra, edges with six equivalent CoTa6Ga2Co4 cuboctahedra, faces with six equivalent GaTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Ga2Co4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.54 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.41 Å. Ga is bonded to six equivalent Ta and six equivalent Co atoms to form GaTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Ga2Co4 cuboctahedra, edges with six equivalent GaTa6Co6 cuboctahedra, faces with two equivalent GaTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Ga2Co4 cuboctahedra.
DOI: 10.17188/1720048
title: Materials Data on Nd4MnS7 by Materials Project

description: Nd4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.73–3.30 Å. In the second Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.67 Å) and three longer (2.69 Å) Nd–S bond lengths. Mn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (2.40 Å) and three longer (3.12 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four Nd3+ atoms.
DOI: 10.17188/1720050
title: Materials Data on Cu2S by Materials Project

description: Cu2S is Fluorite structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. There are one shorter (2.22 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.
DOI: 10.17188/1720051
title: Materials Data on Bi4(TeSe)3 by Materials Project

description: Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Bi–Te bond lengths are 3.07 Å. There are a spread of Bi–Se bond distances ranging from 2.88–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiTe2Se4 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.07 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Bi–Se bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and one longer (3.07 Å) Bi–Te bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se2- atom. The Te–Se bond length is 4.08 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Te2- atom.
DOI: 10.17188/1720052
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1720053
title: Materials Data on LiIn(TeMo)6 by Materials Project

description: LiIn(MoTe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Te atoms. All Li–Te bond lengths are 3.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.81–2.90 Å. In is bonded in a trigonal planar geometry to three equivalent Te atoms. All In–Te bond lengths are 3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Li and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1720054
title: Materials Data on CdI2O7 by Materials Project

description: CdO7I2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdO7I2 sheet oriented in the (0, 0, 1) direction. Cd is bonded to six O atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cd atom. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms.
DOI: 10.17188/1720055
title: Materials Data on NpB2C by Materials Project

description: NpB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing NpC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–C bond lengths are 2.59 Å. In the second Np4+ site, Np4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All Np–C bond lengths are 2.44 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four Np4+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing CNp4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.
DOI: 10.17188/1720056
title: Materials Data on Mg6TiC by Materials Project

description: Mg6TiC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–C bond lengths are 2.51 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg, two equivalent Ti, and one C atom. There are two shorter (3.21 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.88 Å. The Mg–C bond length is 2.79 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ti bond lengths are 3.06 Å. Ti is bonded in a water-like geometry to six Mg and two equivalent C atoms. Both Ti–C bond lengths are 2.02 Å. C is bonded in a 2-coordinate geometry to six Mg and two equivalent Ti atoms.
DOI: 10.17188/1720057
title: Materials Data on CoAsSe by Materials Project

description: CoAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent CoAs3Se3 octahedra, corners with three equivalent SeCo3As tetrahedra, and corners with three equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.41 Å. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se trigonal pyramids that share corners with three equivalent CoAs3Se3 octahedra, corners with nine equivalent SeCo3As tetrahedra, and corners with six equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1720058
title: Materials Data on PrVSb3 by Materials Project

description: PrVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.28–3.40 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of corner, edge, and face-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.73 Å) and four longer (2.75 Å) V–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.21 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent V5+, and one Sb+2.67- atom.
DOI: 10.17188/1720059
title: Materials Data on Li3MgNi3O8 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: 10.17188/1720060
title: Materials Data on Ca2CuCO5 by Materials Project

description: CCa2CuO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.81–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1720062
title: Materials Data on Pr(BIr)4 by Materials Project

description: Pr(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent B atoms. All Pr–B bond lengths are 2.93 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to one Pr, four equivalent Ir, and one B atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1720063
title: Materials Data on MgFe5N4 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: 10.17188/1720064
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: 10.17188/1720065
title: Materials Data on Na2CoSiCO7 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: 10.17188/1720067
title: Materials Data on U2Ge3 by Materials Project

description: U2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to one U and nine Ge atoms. The U–U bond length is 2.68 Å. There are three shorter (2.93 Å) and six longer (3.12 Å) U–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent U and two equivalent Ge atoms. Both Ge–Ge bond lengths are 3.06 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six equivalent U and five Ge atoms.
DOI: 10.17188/1720068
title: Materials Data on Ga2Ni5Te4 by Materials Project

description: Ni5Ga2Te4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ni5Ga2Te4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Ni, three equivalent Ga, and three equivalent Te atoms. There are one shorter (2.48 Å) and one longer (2.61 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.60 Å. All Ni–Te bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to one Ni, three equivalent Ga, and three equivalent Te atoms. All Ni–Ga bond lengths are 2.50 Å. All Ni–Te bond lengths are 2.54 Å. In the third Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni and six equivalent Te atoms. All Ni–Te bond lengths are 2.64 Å. Ga is bonded in a 6-coordinate geometry to six Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Ni atoms. In the second Te site, Te is bonded in a 3-coordinate geometry to three equivalent Ni atoms.