cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663764
title: Materials Data on V5Te8 by Materials Project

description: V5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of V–Te bond distances ranging from 2.68–2.86 Å. In the second V+3.20+ site, V+3.20+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing VTe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Te bond distances ranging from 2.65–2.82 Å. In the third V+3.20+ site, V+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. All V–Te bond lengths are 2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms. In the second Te2- site, Te2- is bonded to four V+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeV4 trigonal pyramids. In the third Te2- site, Te2- is bonded to four V+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeV4 trigonal pyramids.
DOI: 10.17188/1663765
title: Materials Data on Al2V3(SiO4)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: 10.17188/1663766
title: Materials Data on UH14Cl3O7 by Materials Project

description: (UH14O7Cl2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one UH14O7Cl2 cluster. In the UH14O7Cl2 cluster, U3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 2.52–2.62 Å. There are one shorter (2.89 Å) and one longer (2.90 Å) U–Cl bond lengths. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1663767
title: Materials Data on Lu3Mg2MnS8 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: 10.17188/1663768
title: Materials Data on Hf2CuTc by Materials Project

description: Hf2TcCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cu atoms. All Hf–Tc bond lengths are 2.82 Å. All Hf–Cu bond lengths are 2.82 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1663769
title: Materials Data on UAlIr by Materials Project

description: UIrAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to five Ir atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) U–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Al atoms. All Ir–Al bond lengths are 2.63 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Al atoms. All Ir–Al bond lengths are 2.70 Å. Al is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing AlIr4 tetrahedra.
DOI: 10.17188/1663770
title: Materials Data on Np2Te2As by Materials Project

description: Np2AsTe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Np2AsTe2 cluster. there are two inequivalent Np+3.50+ sites. In the first Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. In the second Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. As3- is bonded in a linear geometry to two Np+3.50+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom. In the second Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom.
DOI: 10.17188/1663771
title: Materials Data on Li(CoO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663772
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with four equivalent CdMg7Cd5 cuboctahedra, corners with fourteen equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten equivalent CdMg7Cd5 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve equivalent CdMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.08–3.13 Å. Cd is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with four equivalent MgMg5Cd7 cuboctahedra, corners with fourteen equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten equivalent MgMg5Cd7 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve equivalent MgMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.22 Å.
DOI: 10.17188/1663775
title: Materials Data on Li4VF8 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: 10.17188/1663776
title: Materials Data on Rb2Co2O3 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: 10.17188/1663778
title: Materials Data on LiMn(PO3)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: 10.17188/1663779
title: Materials Data on NdAlGa by Materials Project

description: NdGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing NdAl6Ga6 cuboctahedra. All Nd–Ga bond lengths are 3.29 Å. All Nd–Al bond lengths are 3.29 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Al atoms. All Ga–Al bond lengths are 2.52 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Ga atoms.
DOI: 10.17188/1663781
title: Materials Data on Sr5CdN4 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: 10.17188/1663782
title: Materials Data on Sm4MgPd by Materials Project

description: MgSm4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pd atoms. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pd bond lengths are 2.92 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pd bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.66 Å. Both Sm–Pd bond lengths are 3.65 Å. Pd is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1663784
title: Materials Data on Cs2CuAsCl6 by Materials Project

description: Cs2CuAsCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.56 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent Cs1+, one Cu1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1663786
title: Materials Data on ErNiSn4 by Materials Project

description: ErNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.20–3.46 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.09 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.
DOI: 10.17188/1663787
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.69 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1663788
title: Materials Data on Ce2Te3 by Materials Project

description: Ce2Te3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing CeTe7 pentagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.18–3.25 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ce–Te bond distances ranging from 3.25–3.69 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ce3+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five Ce3+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.
DOI: 10.17188/1663789
title: Materials Data on Sr3RhF12 by Materials Project

description: Sr3RhF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent F atoms. All Sr–F bond lengths are 2.46 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.44–2.96 Å. Rh is bonded in a distorted body-centered cubic geometry to eight F atoms. There are four shorter (1.91 Å) and four longer (2.31 Å) Rh–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Rh atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Sr atoms. In the third F site, F is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1663791
title: Materials Data on Li2PtO6 by Materials Project

description: Li2PtO6 is trigonal omega-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Li2PtO6 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent PtO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share edges with six equivalent LiO6 octahedra. There is one shorter (1.92 Å) and five longer (1.93 Å) Pt–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Pt atom.
DOI: 10.17188/1663792
title: Materials Data on Li9Mn4(BO3)8 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: 10.17188/1663793
title: Materials Data on TmSiPd2 by Materials Project

description: TmPd2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Si atoms. There are a spread of Tm–Pd bond distances ranging from 2.96–3.18 Å. There are two shorter (2.96 Å) and one longer (3.00 Å) Tm–Si bond lengths. Pd is bonded in a 12-coordinate geometry to four equivalent Tm and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.48–2.61 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Pd atoms.
DOI: 10.17188/1663794
title: Materials Data on BaLiN 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: 10.17188/1663795
title: Materials Data on KYP2H4O9 by Materials Project

description: KYP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KYP2(HO4)2 framework. In the KYP2(HO4)2 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.
DOI: 10.17188/1663796
title: Materials Data on LiTb3 by Materials Project

description: LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tb atoms to form LiTb12 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with eight equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are eight shorter (3.44 Å) and four longer (3.46 Å) Li–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Li and eight Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.46 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent TbLi4Tb8 cuboctahedra, corners with eight equivalent LiTb12 cuboctahedra, edges with twenty-four TbLi4Tb8 cuboctahedra, faces with six equivalent LiTb12 cuboctahedra, and faces with twelve TbLi4Tb8 cuboctahedra.
DOI: 10.17188/1663797
title: Materials Data on Tb2NiAs2 by Materials Project

description: Tb2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 3.05 Å. There are three shorter (2.91 Å) and three longer (3.05 Å) Tb–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Tb atoms to form edge-sharing AsTb6 octahedra.