cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672193
title: Materials Data on LiScAg2 by Materials Project

description: LiScAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiScAg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ag atoms. Both Li–Ag bond lengths are 2.66 Å. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.79 Å. Ag is bonded in a linear geometry to one Li and one Sc atom.
DOI: 10.17188/1672194
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1672195
title: Materials Data on Li5Mn3(SbO5)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: 10.17188/1672196
title: Materials Data on La5CoPb3 by Materials Project

description: La5CoPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Co and five equivalent Pb atoms. Both La–Co bond lengths are 2.87 Å. There are a spread of La–Pb bond distances ranging from 3.40–3.97 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.45 Å. Co is bonded to six equivalent La atoms to form face-sharing CoLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1672198
title: Materials Data on K3Cd(BO2)5 by Materials Project

description: K3CdB5O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.44 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.44 Å. Cd2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.17–2.24 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 1.35–1.42 Å. In the second 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. 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 1.36–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. 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 1.34–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one B3+ atom.
DOI: 10.17188/1672199
title: Materials Data on MgAl2(Si3O8)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: 10.17188/1672200
title: Materials Data on MgAg6Mo10O33 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: 10.17188/1672201
title: Materials Data on TiFeH2 by Materials Project

description: TiFeH2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Ti–H bond distances ranging from 1.89–2.07 Å. Fe is bonded to four H atoms to form distorted corner-sharing FeH4 trigonal pyramids. There are a spread of Fe–H bond distances ranging from 1.69–2.00 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and two equivalent Fe atoms to form distorted HTi2Fe2 tetrahedra that share corners with eight equivalent HTi4Fe2 octahedra, corners with four equivalent HTi2Fe2 tetrahedra, and edges with two equivalent HTi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 44–81°. In the second H site, H is bonded to four equivalent Ti and two equivalent Fe atoms to form HTi4Fe2 octahedra that share corners with four equivalent HTi4Fe2 octahedra, corners with eight equivalent HTi2Fe2 tetrahedra, edges with two equivalent HTi4Fe2 octahedra, edges with two equivalent HTi2Fe2 tetrahedra, and faces with two equivalent HTi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1672202
title: Materials Data on La(AlSi)2 by Materials Project

description: La(AlSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La2+ is bonded to six equivalent Si4- atoms to form LaSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent LaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All La–Si bond lengths are 3.11 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent LaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.53 Å) and one longer (2.54 Å) Al–Si bond lengths. Si4- is bonded to three equivalent La2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiLa3Al4 pentagonal bipyramids.
DOI: 10.17188/1672203
title: Materials Data on LiMnPH2O5 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: 10.17188/1672204
title: Materials Data on Rb2Si2Se5 by Materials Project

description: Rb2Si2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.19–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Si4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Rb1+ and two Si4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1672205
title: Materials Data on Mg7Cr by Materials Project

description: Mg7Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. Both Mg–Cr bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. Both Mg–Cr bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with six equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Cr2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.
DOI: 10.17188/1672206
title: Materials Data on Li4FeOF5 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: 10.17188/1672209
title: Materials Data on Rb2P2Pd by Materials Project

description: Rb2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.46 Å) and four longer (3.63 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.50 Å) and four longer (3.82 Å) Rb–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.
DOI: 10.6084/m9.figshare.13670827
title: Velocity Model

description: The crust and upper mantle lithosphere velocity model of the western NCC from the wide angle refraction and reflection method.
DOI: 10.6084/m9.figshare.13670827.v1
title: Velocity Model

description: The crust and upper mantle lithosphere velocity model of the western NCC from the wide angle refraction and reflection method.
DOI: 10.17188/1672211
title: Materials Data on Mn3Ni4Sb by Materials Project

description: Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn, eight Ni, and two equivalent Sb atoms. Both Mn–Mn bond lengths are 2.81 Å. There are four shorter (2.58 Å) and four longer (2.60 Å) Mn–Ni bond lengths. Both Mn–Sb bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Mn and eight Ni atoms. There are a spread of Mn–Ni bond distances ranging from 2.51–2.66 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.56–2.74 Å. Both Mn–Sb bond lengths are 2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.66 Å. Sb is bonded to four Mn and eight Ni atoms to form a mixture of corner, edge, and face-sharing SbMn4Ni8 cuboctahedra.
DOI: 10.17188/1672212
title: Materials Data on UP2H2CO9 by Materials Project

description: UP2O9CH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four methane molecules and one UP2O9 framework. In the UP2O9 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.
DOI: 10.17188/1672214
title: Materials Data on Mn5Cr2O12 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: 10.17188/1672215
title: Materials Data on Yb2PbAu2 by Materials Project

description: Yb2Au2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Pb atoms. There are two shorter (2.98 Å) and four longer (3.07 Å) Yb–Au bond lengths. All Yb–Pb bond lengths are 3.55 Å. Au is bonded in a 6-coordinate geometry to six equivalent Yb and two equivalent Pb atoms. Both Au–Pb bond lengths are 3.27 Å. Pb is bonded to eight equivalent Yb and four equivalent Au atoms to form a mixture of face and corner-sharing PbYb8Au4 cuboctahedra.
DOI: 10.17188/1672217
title: Materials Data on LuFeB4 by Materials Project

description: LuFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.67 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.16–2.26 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1672218
title: Materials Data on AsH9C2S(NO)4 by Materials Project

description: C2N4H7SH2AsO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ac1mvgyg molecules and one H2AsO4 ribbon oriented in the (1, 0, 0) direction. In the H2AsO4 ribbon, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1672219
title: Materials Data on CsTlCl3 by Materials Project

description: CsTlCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight TlCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.03 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.64 Å. Cl is bonded to four equivalent Cs and two Tl atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1672220
title: Materials Data on KNiAs3F18 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: 10.17188/1672221
title: Materials Data on CeSbPt5 by Materials Project

description: CePt5Sb crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve Pt+1.20- atoms to form CePt12 cuboctahedra that share corners with six equivalent CePt12 cuboctahedra, edges with six equivalent CePt12 cuboctahedra, and edges with six equivalent SbPt4 tetrahedra. There are six shorter (3.18 Å) and six longer (3.33 Å) Ce–Pt bond lengths. In the second Ce3+ site, Ce3+ is bonded to twelve Pt+1.20- atoms to form distorted CePt12 cuboctahedra that share corners with six equivalent CePt12 cuboctahedra, edges with six equivalent CePt12 cuboctahedra, and faces with two equivalent SbPt4 tetrahedra. There are six shorter (3.12 Å) and six longer (3.35 Å) Ce–Pt bond lengths. There are three inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 1-coordinate geometry to two Ce3+ and one Sb3+ atom. The Pt–Sb bond length is 2.64 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Sb3+ atom. The Pt–Sb bond length is 2.54 Å. In the third Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms. Sb3+ is bonded to four Pt+1.20- atoms to form distorted SbPt4 tetrahedra that share edges with three equivalent CePt12 cuboctahedra and a faceface with one CePt12 cuboctahedra.
DOI: 10.17188/1672222
title: Materials Data on AlV2 by Materials Project

description: V2Al is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to six equivalent V and two equivalent Al atoms. There are two shorter (2.55 Å) and four longer (2.64 Å) V–V bond lengths. Both V–Al bond lengths are 2.68 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Al–Al bond lengths are 2.64 Å.