cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709301
title: Materials Data on YHo3C8 by Materials Project

description: Ho3YC8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ho–C bond distances ranging from 2.44–2.68 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.43 Å) and eight longer (2.67 Å) Ho–C bond lengths. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.44 Å) and eight longer (2.67 Å) Y–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Ho3+, one Y3+, and one C+1.50- atom. The C–C bond length is 1.31 Å. In the second C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five Ho3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five Ho3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Ho3+, four equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1709302
title: Materials Data on Sr2UCrO6 by Materials Project

description: Sr2UCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.92 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Cr3+ atom.
DOI: 10.17188/1709303
title: Materials Data on NaCo2O3 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: 10.17188/1709304
title: Materials Data on Sc2SnAu2 by Materials Project

description: Sc2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.83 Å) and four longer (2.95 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.41 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.32 Å. Au is bonded in a 8-coordinate geometry to six Sc and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.02 Å. Sn is bonded in a 12-coordinate geometry to eight Sc and four equivalent Au atoms.
DOI: 10.17188/1709305
title: Materials Data on Zr4Ni by Materials Project

description: Zr4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Ni clusters. Zr is bonded in a single-bond geometry to one Ni atom. The Zr–Ni bond length is 2.38 Å. Ni is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1709306
title: Materials Data on C by Materials Project

description: C is Clathrate-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.53–1.58 Å. In the second C site, C is bonded to four C atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) C–C bond length.
DOI: 10.17188/1709307
title: Materials Data on Ho2(Ga3Ru)3 by Materials Project

description: Ho2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1709308
title: Materials Data on Hf2MoPt by Materials Project

description: Hf2MoPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoPt ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one Pt atom. The Hf–Mo bond length is 2.41 Å. The Hf–Pt bond length is 2.54 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. Pt is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1709309
title: Materials Data on UH8(SO6)2 by Materials Project

description: UH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two UH8(SO6)2 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.43 Å. There are four 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- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one U4+ and two equivalent H1+ atoms.
DOI: 10.17188/1709310
title: Materials Data on Nd(Co5Mo)2 by Materials Project

description: Nd(MoCo5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Co atoms. Both Nd–Mo bond lengths are 3.07 Å. There are a spread of Nd–Co bond distances ranging from 2.98–3.23 Å. Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Co atoms. The Mo–Mo bond length is 2.40 Å. There are a spread of Mo–Co bond distances ranging from 2.60–2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, two equivalent Mo, and eight Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNd2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Co atoms. There are four shorter (2.44 Å) and two longer (2.63 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Nd, two equivalent Mo, and eight Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNd2Co8Mo2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, four equivalent Mo, and nine Co atoms. The Co–Co bond length is 2.37 Å.
DOI: 10.17188/1709312
title: Materials Data on YLu(BRh)8 by Materials Project

description: LuY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.21 Å) and three longer (2.23 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1709313
title: Materials Data on LiOsO3 by Materials Project

description: LiOsO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (1.96 Å) and three longer (2.36 Å) Li–O bond lengths. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.95 Å) and three longer (1.97 Å) Os–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1709314
title: Materials Data on Na2SO9 by Materials Project

description: Na2SO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.83 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.57–3.00 Å. S is bonded to four O atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.43 Å) and two longer (1.78 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded to two equivalent Na and two equivalent S atoms to form distorted edge-sharing ONa2S2 tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.26 Å.
DOI: 10.17188/1709315
title: Materials Data on AlS2NO20 by Materials Project

description: (AlO12)2N2(SO4)4 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules, eight sulfuric acid molecules, and four AlO12 clusters. In each AlO12 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom.
DOI: 10.17188/1709316
title: Materials Data on Mg2NiB2Ir5 by Materials Project

description: Mg2Ir5NiB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Ir bond distances ranging from 2.74–2.94 Å. There are one shorter (2.62 Å) and two longer (2.86 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Ir bond distances ranging from 2.74–2.94 Å. There are one shorter (2.62 Å) and two longer (2.86 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Ni, and two equivalent B atoms. Both Ir–Ni bond lengths are 2.56 Å. Both Ir–B bond lengths are 2.16 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent Mg and six Ir atoms. All B–Ir bond lengths are 2.16 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å.
DOI: 10.17188/1709317
title: Materials Data on EuPIr by Materials Project

description: EuIrP crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent P atoms. There are one shorter (3.25 Å) and three longer (3.26 Å) Eu–Ir bond lengths. There are one shorter (3.04 Å) and three longer (3.15 Å) Eu–P bond lengths. Ir is bonded in a 7-coordinate geometry to four equivalent Eu and three equivalent P atoms. All Ir–P bond lengths are 2.28 Å. P is bonded in a 7-coordinate geometry to four equivalent Eu and three equivalent Ir atoms.
DOI: 10.17188/1709318
title: Materials Data on Zr4Sc(NiSn)5 by Materials Project

description: ScZr4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.68 Å) and three longer (2.70 Å) Sc–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Sc–Sn bond lengths. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Zr–Ni bond lengths are 2.68 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.66 Å) and three longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the fifth Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms.
DOI: 10.17188/1709319
title: Materials Data on La6InCo13 by Materials Project

description: La6Co13In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent In atoms. There are a spread of La–Co bond distances ranging from 2.89–3.33 Å. Both La–In bond lengths are 3.44 Å. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one In atom. There are a spread of La–Co bond distances ranging from 2.95–3.26 Å. The La–In bond length is 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with eight CoLa2Co10 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with twenty-three CoLa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. In the second Co site, Co is bonded to five La and seven Co atoms to form a mixture of distorted corner and face-sharing CoLa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the fourth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with twenty CoLa2Co10 cuboctahedra. The Co–Co bond length is 2.58 Å. In is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1709320
title: Materials Data on Cs2InSbCl6 by Materials Project

description: Cs2InSbCl6 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 InCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 4.01 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.99 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.68 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Sb3+ atom.
DOI: 10.17188/1709321
title: Materials Data on ScGa4Fe3Co8 by Materials Project

description: ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.
DOI: 10.17188/1709322
title: Materials Data on LiVCrP2(O4F)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