cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748328
title: Materials Data on Nd2SbO2 by Materials Project

description: Nd2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.62 Å) and two longer (3.63 Å) Nd–Sb bond lengths. All Nd–O bond lengths are 2.33 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Nd3+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1748329
title: Materials Data on Ca3SbI3 by Materials Project

description: Ca3SbI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent Sb3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaSb2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. Both Ca–Sb bond lengths are 3.10 Å. There are two shorter (3.24 Å) and two longer (3.33 Å) Ca–I bond lengths. Sb3- is bonded to six equivalent Ca2+ atoms to form edge-sharing SbCa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1748330
title: Materials Data on Zn(NCl)2 by Materials Project

description: ZnN2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four ZnN2Cl2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent N and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.17 Å. Both Zn–Cl bond lengths are 2.16 Å. N is bonded in a single-bond geometry to one Zn2+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1748331
title: Materials Data on Nd3MnGaS7 by Materials Project

description: Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.29 Å) Ga–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 distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ga3+ atom.
DOI: 10.17188/1748332
title: Materials Data on Nd3Ga10Ni by Materials Project

description: Nd3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing NdGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.26 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.16–3.43 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.42–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å.
DOI: 10.17188/1748333
title: Materials Data on Ho2Te5 by Materials Project

description: Ho2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ho2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.27 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Ho–Te bond distances ranging from 3.15–3.30 Å. There are four inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to two equivalent Ho3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te+1.20- site, Te+1.20- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.10 Å. In the third Te+1.20- site, Te+1.20- is bonded to five Ho3+ atoms to form a mixture of distorted corner and edge-sharing TeHo5 trigonal bipyramids. In the fourth Te+1.20- site, Te+1.20- is bonded in a 5-coordinate geometry to five Ho3+ atoms.
DOI: 10.17188/1748336
title: Materials Data on LaCe4 by Materials Project

description: Ce4La is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent La atoms to form CeLa3Ce9 cuboctahedra that share corners with twelve CeLa3Ce9 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeLa3Ce9 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.36 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. La is bonded to six equivalent Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent LaLa6Ce6 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve equivalent CeLa3Ce9 cuboctahedra. All La–La bond lengths are 3.40 Å.
DOI: 10.17188/1748337
title: Materials Data on LiLa2Hg by Materials Project

description: LiLa2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiLa2Hg ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent La atoms. Both Li–La bond lengths are 3.16 Å. La is bonded in a linear geometry to one Li and one Hg atom. The La–Hg bond length is 3.04 Å. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1748339
title: Materials Data on Dy6Cu23 by Materials Project

description: Dy6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.89–3.07 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.65 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.56 Å. In the third Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form a mixture of corner and face-sharing CuDy4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.65 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Dy and ten Cu atoms. All Cu–Cu bond lengths are 2.95 Å.
DOI: 10.17188/1748340
title: Materials Data on Sc7As3 by Materials Project

description: Sc7As3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and four As atoms. The Sc–Sc bond length is 3.46 Å. There are a spread of Sc–As bond distances ranging from 2.67–3.17 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and four As atoms. The Sc–Sc bond length is 3.46 Å. There are a spread of Sc–As bond distances ranging from 2.67–3.17 Å. In the third Sc site, Sc is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ScAs5 trigonal bipyramids. There are a spread of Sc–As bond distances ranging from 2.69–2.92 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Sc and three As atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Sc–Sc bond lengths. There are a spread of Sc–As bond distances ranging from 2.80–2.99 Å. In the fifth Sc site, Sc is bonded in a rectangular see-saw-like geometry to four equivalent As atoms. All Sc–As bond lengths are 2.81 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc atoms. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Sc atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1748341
title: Materials Data on Ba2CrMoO6 by Materials Project

description: Ba2CrMoO6 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 MoO6 octahedra, and faces with four equivalent CrO6 octahedra. All Ba–O bond lengths are 2.88 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.02 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Cr2+ atom.
DOI: 10.17188/1748344
title: Materials Data on Ba3Al2(Sb2O7)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: 10.17188/1748345
title: Materials Data on ZnCr4CdSe8 by Materials Project

description: Cr4CdZnSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CdSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.58 Å) Cr–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–Se bond lengths are 2.62 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three equivalent SeCr3Cd tetrahedra, corners with nine equivalent SeZnCr3 trigonal pyramids, and edges with three equivalent SeCr3Cd tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine equivalent SeCr3Cd tetrahedra, corners with three equivalent SeZnCr3 trigonal pyramids, and edges with three equivalent SeZnCr3 trigonal pyramids.
DOI: 10.17188/1748347
title: Materials Data on YbAl2Pd by Materials Project

description: YbPdAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent Al atoms. There are one shorter (2.79 Å) and two longer (3.07 Å) Yb–Pd bond lengths. There are a spread of Yb–Al bond distances ranging from 3.17–3.34 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. There are two shorter (2.58 Å) and four longer (2.65 Å) Pd–Al bond lengths. Al is bonded in a distorted trigonal non-coplanar geometry to five equivalent Yb and three equivalent Pd atoms.
DOI: 10.17188/1748348
title: Materials Data on Ta2NbTc by Materials Project

description: Ta2NbTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one Tc atom. The Ta–Nb bond length is 2.39 Å. The Ta–Tc bond length is 2.25 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1748349
title: Materials Data on Tl4Sn by Materials Project

description: (Tl)2Tl2Sn crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Tl sheets oriented in the (0, 0, 1) direction and three Tl2Sn sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Tl–Tl bond lengths are 3.43 Å. In each Tl2Sn sheet, Tl is bonded in a 9-coordinate geometry to six equivalent Tl and three equivalent Sn atoms. All Tl–Tl bond lengths are 3.43 Å. All Tl–Sn bond lengths are 3.49 Å. Sn is bonded to six equivalent Tl and six equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnTl6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.43 Å.
DOI: 10.17188/1748351
title: Materials Data on Cs2LaCuCl6 by Materials Project

description: Cs2LaCuCl6 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 LaCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.81 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 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 La–Cl bond lengths are 2.79 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one La3+, and one Cu1+ atom.
DOI: 10.17188/1748352
title: Materials Data on Er3B7W by Materials Project

description: Er3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.64–2.72 Å. In the second Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.63–3.34 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.37 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Er3+ and three B+2.14- atoms. There is one shorter (1.82 Å) and two longer (1.96 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Er3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.95 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Er3+, two equivalent W6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1748353
title: Materials Data on Li6Fe3Co5O16 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: 10.17188/1748354
title: Materials Data on LiEu3 by Materials Project

description: LiEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Eu atoms to form LiEu12 cuboctahedra that share corners with four equivalent LiEu12 cuboctahedra, corners with eight equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen equivalent EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.87 Å) Li–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Li and eight Eu atoms to form EuLi4Eu8 cuboctahedra that share corners with twelve equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.87 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Li and eight equivalent Eu atoms to form distorted EuLi4Eu8 cuboctahedra that share corners with four equivalent EuLi4Eu8 cuboctahedra, corners with eight equivalent LiEu12 cuboctahedra, edges with twenty-four EuLi4Eu8 cuboctahedra, faces with six equivalent LiEu12 cuboctahedra, and faces with twelve EuLi4Eu8 cuboctahedra.
DOI: 10.17188/1748355
title: Materials Data on EuSe2 by Materials Project

description: EuSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Eu–Se bond distances ranging from 2.99–3.27 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.90 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing SeEu5 trigonal bipyramids.
DOI: 10.17188/1748356
title: Materials Data on ZrScVNi3 by Materials Project

description: ScZrVNi3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.
DOI: 10.17188/1748357
title: Materials Data on NdTaO3 by Materials Project

description: NdTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Nd–O bond lengths are 2.87 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta3+ atoms.