cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674074
title: Materials Data on ThMnCo4 by Materials Project

description: ThMnCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Mn and fifteen Co atoms. All Th–Mn bond lengths are 2.90 Å. There are three shorter (2.90 Å) and twelve longer (3.21 Å) Th–Co bond lengths. Mn is bonded to three equivalent Th and nine Co atoms to form distorted MnTh3Co9 cuboctahedra that share corners with twenty-one CoTh3Mn3Co6 cuboctahedra, edges with six equivalent MnTh3Co9 cuboctahedra, faces with two equivalent MnTh3Co9 cuboctahedra, and faces with twenty-one CoTh3Mn3Co6 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.90 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th, three equivalent Mn, and six equivalent Co atoms to form CoTh3Mn3Co6 cuboctahedra that share corners with nine equivalent MnTh3Co9 cuboctahedra, corners with twelve equivalent CoTh4Mn2Co6 cuboctahedra, edges with six equivalent CoTh3Mn3Co6 cuboctahedra, faces with three equivalent MnTh3Co9 cuboctahedra, and faces with twenty CoTh3Mn3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Th, two equivalent Mn, and six Co atoms to form distorted CoTh4Mn2Co6 cuboctahedra that share corners with four equivalent MnTh3Co9 cuboctahedra, corners with twenty CoTh3Mn3Co6 cuboctahedra, edges with ten equivalent CoTh4Mn2Co6 cuboctahedra, faces with six equivalent MnTh3Co9 cuboctahedra, and faces with sixteen CoTh3Mn3Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.56 Å) Co–Co bond lengths.
DOI: 10.17188/1674075
title: Materials Data on La3Yb by Materials Project

description: YbLa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve La atoms to form YbLa12 cuboctahedra that share corners with six equivalent YbLa12 cuboctahedra, corners with twelve LaLa8Yb4 cuboctahedra, edges with eighteen LaLa8Yb4 cuboctahedra, faces with eight equivalent YbLa12 cuboctahedra, and faces with twelve LaLa8Yb4 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.80 Å) Yb–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the second La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the third La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å.
DOI: 10.17188/1674076
title: Materials Data on CaYbCd2 by Materials Project

description: CaYbCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.31 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1674077
title: Materials Data on TaBi(WO5)2 by Materials Project

description: TaW2O9BiO crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two BiO ribbons oriented in the (0, 0, 1) direction and one TaW2O9 framework. In each BiO ribbon, Bi3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Bi–O bond lengths are 1.99 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the TaW2O9 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1674078
title: Materials Data on MgInCu2 by Materials Project

description: MgCu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCu2In ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.55 Å. Cu is bonded in a linear geometry to one Mg and one In atom. The Cu–In bond length is 2.54 Å. In is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1674079
title: Materials Data on Pr4CoI5 by Materials Project

description: Pr4CoI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Co and five I atoms. The Pr–Co bond length is 2.55 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.65 Å. In the second Pr site, Pr is bonded to two equivalent Co and four I atoms to form a mixture of corner and edge-sharing PrCo2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Co bond lengths are 2.95 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.45 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1674080
title: Materials Data on Rb3Sb2Br9 by Materials Project

description: Rb3Sb2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.63–4.15 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–Br bond distances ranging from 2.70–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sb–Br bond distances ranging from 2.68–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth Br1- site, Br1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form distorted edge-sharing BrRb3Sb2 trigonal bipyramids. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom.
DOI: 10.17188/1674081
title: Materials Data on Ba10MgMn6(O12F)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: 10.17188/1674082
title: Materials Data on Na15Os7N19 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: 10.17188/1674083
title: Materials Data on Mg7Ti by Materials Project

description: Mg7Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.26 Å. Both Mg–Ti bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1674084
title: Materials Data on PrCdGa by Materials Project

description: PrCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.37 Å) and four longer (3.56 Å) Pr–Cd bond lengths. There are one shorter (3.16 Å) and four longer (3.19 Å) Pr–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Pr, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.21 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms.
DOI: 10.17188/1674085
title: Materials Data on Rb4Bi by Materials Project

description: Rb4Bi is Silicon tetrafluoride-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Rb4Bi clusters. Rb is bonded in a single-bond geometry to one Bi atom. The Rb–Bi bond length is 3.46 Å. Bi is bonded in a tetrahedral geometry to four equivalent Rb atoms.
DOI: 10.17188/1674086
title: Materials Data on Tl3Pt by Materials Project

description: PtTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing PtTl12 cuboctahedra. All Pt–Tl bond lengths are 3.30 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Pt and two equivalent Tl atoms. Both Tl–Tl bond lengths are 2.96 Å.
DOI: 10.17188/1674087
title: Materials Data on Ta2VFe by Materials Project

description: Ta2VFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Fe atom. The Ta–V bond length is 2.23 Å. The Ta–Fe bond length is 2.13 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1674089
title: Materials Data on SrCuOF2 by Materials Project

description: SrCuOF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.90 Å. All Sr–F bond lengths are 2.48 Å. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. Both Cu–O bond lengths are 1.96 Å. All Cu–F bond lengths are 2.12 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu2+ atoms. F1- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FSr2Cu2 tetrahedra.
DOI: 10.17188/1674090
title: Materials Data on Sm8Sb3O8 by Materials Project

description: Sm8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.42–3.60 Å. There are a spread of Sm–O bond distances ranging from 2.27–2.39 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) Sm–Sb bond lengths. There are a spread of Sm–O bond distances ranging from 2.29–2.52 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Sm–Sb bond lengths. There are three shorter (2.28 Å) and one longer (2.39 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.37–3.52 Å. There are a spread of Sm–O bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Sm3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Sm3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1674091
title: Materials Data on Mg3SnO4 by Materials Project

description: Mg3SnO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.29 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Sn2+ atoms to form OMg4Sn2 octahedra that share corners with six equivalent OMg4Sn2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.29 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Sn2+ atoms to form a mixture of edge and corner-sharing OMg4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Sn2+ atoms to form a mixture of edge and corner-sharing OMg4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674092
title: Materials Data on TlPbF7 by Materials Project

description: TlPbF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.22–2.38 Å. Pb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.08–2.12 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Tl3+ and one Pb4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one Pb4+ atom.
DOI: 10.17188/1674093
title: Materials Data on Li2BeAs2 by Materials Project

description: Li2BeAs2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Li2BeAs2 cluster. Li1+ is bonded in a single-bond geometry to one As2- atom. The Li–As bond length is 2.41 Å. Be2+ is bonded in a linear geometry to two equivalent As2- atoms. Both Be–As bond lengths are 2.06 Å. As2- is bonded in a linear geometry to one Li1+ and one Be2+ atom.
DOI: 10.17188/1674094
title: Materials Data on GaSb2N3 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: 10.17188/1674095
title: Materials Data on ErZnPd2 by Materials Project

description: ErPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 2.85 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.85 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1674096
title: Materials Data on Nd3AlNi8 by Materials Project

description: Nd3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.89 Å) and three longer (3.19 Å) Nd–Ni bond lengths. All Nd–Al bond lengths are 3.07 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.97 Å) and twelve longer (3.26 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd, six Ni, and one Al atom to form distorted NiNd5AlNi6 cuboctahedra that share corners with two equivalent AlNd6Ni6 cuboctahedra, corners with fifteen equivalent NiNd5AlNi6 cuboctahedra, edges with eight equivalent NiNd5AlNi6 cuboctahedra, faces with three equivalent AlNd6Ni6 cuboctahedra, and faces with eleven equivalent NiNd5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.60 Å. The Ni–Al bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. Al is bonded to six equivalent Nd and six equivalent Ni atoms to form AlNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5AlNi6 cuboctahedra, edges with six equivalent AlNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5AlNi6 cuboctahedra.
DOI: 10.17188/1674097
title: Materials Data on Sr2CuN2 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: 10.17188/1674098
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1674099
title: Materials Data on Cd3C by Materials Project

description: Cd3C is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to four equivalent C atoms to form a mixture of distorted corner and edge-sharing CdC4 cuboctahedra. All Cd–C bond lengths are 2.95 Å. C is bonded to twelve equivalent Cd atoms to form a mixture of distorted corner and face-sharing CCd12 cuboctahedra.