cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750883
title: Materials Data on LiCr(MoO4)2 by Materials Project

description: LiCr(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Mo–O bond distances ranging from 1.73–1.91 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.
DOI: 10.17188/1750884
title: Materials Data on MgVP2O7 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: 10.17188/1750887
title: Materials Data on Cu2C3NCl5 by Materials Project

description: Cu2C3NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu2C3NCl5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 square pyramids. There are a spread of Cu–Cl bond distances ranging from 2.29–2.51 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to one C2+ and three Cl1- atoms. The Cu–C bond length is 1.88 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one C2+ and one Cl1- atom. The C–C bond length is 1.33 Å. The C–Cl bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a bent 150 degrees geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one C2+, one N3-, and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.81 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.
DOI: 10.17188/1750892
title: Materials Data on YAlPt by Materials Project

description: PtYAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Y–Pt bond distances ranging from 2.87–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.29 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.61–2.67 Å. Al is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1750893
title: Materials Data on Mn5SiC by Materials Project

description: Mn5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.65 Å. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. The Mn–C bond length is 2.00 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to six Mn, two equivalent Si, and two C atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.50 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.61 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.37 Å. There are one shorter (1.99 Å) and one longer (2.01 Å) Mn–C bond lengths. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.28 Å) and one longer (2.45 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.02 Å. In the sixth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. There are one shorter (2.57 Å) and two longer (2.63 Å) Mn–Si bond lengths. The Mn–C bond length is 2.00 Å. Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1750894
title: Materials Data on Ho3Ir by Materials Project

description: Ho3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.86–3.23 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Ho–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1750895
title: Materials Data on Ni3Se3O10 by Materials Project

description: Ni3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.20 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded to three Ni+3.33+ and one Se+3.33+ atom to form distorted edge-sharing ONi3Se trigonal pyramids.
DOI: 10.17188/1750896
title: Materials Data on Ce4Ni by Materials Project

description: Ce4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ce4Ni clusters. Ce is bonded in a single-bond geometry to one Ni atom. The Ce–Ni bond length is 2.52 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ce atoms.
DOI: 10.17188/1750897
title: Materials Data on FePH5CO4 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: 10.17188/1750899
title: Materials Data on LiFePO4 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: 10.17188/1750900
title: Materials Data on CsAlH24(SO10)2 by Materials Project

description: CsAlH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.46 Å) and six longer (3.55 Å) Cs–O bond lengths. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 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 distorted 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1750901
title: Materials Data on Sc2CoRh by Materials Project

description: Sc2RhCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Co atoms. All Sc–Rh bond lengths are 2.76 Å. All Sc–Co bond lengths are 2.76 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1750902
title: Materials Data on Zr2TcIr by Materials Project

description: Zr2TcIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcIr ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ir atom. The Zr–Tc bond length is 2.22 Å. The Zr–Ir bond length is 2.37 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ir is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1750903
title: Materials Data on Tc3C4NCl6 by Materials Project

description: (TcCl2)3C4N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four C4N clusters and four TcCl2 clusters. In each C4N cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. N3- is bonded in a 4-coordinate geometry to four C4+ atoms. In each TcCl2 cluster, there are three inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.37 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Tc–Cl bond lengths. In the third Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.31–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc+2.33- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom.
DOI: 10.17188/1750904
title: Materials Data on Sr3Sn4Bi by Materials Project

description: Sr3Sn4Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to eight equivalent Sn and two equivalent Bi atoms. All Sr–Sn bond lengths are 3.56 Å. Both Sr–Bi bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Sn and two equivalent Bi atoms. There are two shorter (3.46 Å) and four longer (3.67 Å) Sr–Sn bond lengths. Both Sr–Bi bond lengths are 3.36 Å. Sn is bonded in a 5-coordinate geometry to five Sr and three equivalent Sn atoms. There are two shorter (3.03 Å) and one longer (3.20 Å) Sn–Sn bond lengths. Bi is bonded to six Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1750905
title: Materials Data on LiCd2Cu by Materials Project

description: LiCuCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to six equivalent Cu and eight equivalent Cd atoms. All Li–Cu bond lengths are 3.24 Å. All Li–Cd bond lengths are 2.80 Å. Cu is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cd atoms. All Cu–Cd bond lengths are 2.80 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cu atoms.
DOI: 10.17188/1750906
title: Materials Data on La2TiCrO6 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: 10.17188/1750907
title: Materials Data on Zr3Sb by Materials Project

description: Zr3Sb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Sb atoms to form distorted ZrZr8Sb4 cuboctahedra that share corners with four equivalent SbZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sb4 cuboctahedra, edges with six equivalent SbZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sb4 cuboctahedra, faces with four equivalent SbZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sb4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.17 Å. There are two shorter (3.15 Å) and two longer (3.18 Å) Zr–Sb bond lengths. Sb is bonded to twelve equivalent Zr atoms to form SbZr12 cuboctahedra that share corners with six equivalent SbZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sb4 cuboctahedra, edges with eighteen equivalent ZrZr8Sb4 cuboctahedra, faces with eight equivalent SbZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sb4 cuboctahedra.
DOI: 10.17188/1750908
title: Materials Data on V6O13 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: 10.17188/1750910
title: Materials Data on Li2FeF4 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: 10.26188/13708777.v1
title: SupplementaryTable20_S10_enrichedGOterms

description: Gene Ontology analysis (Biological Processes) enrichment results. <br>
DOI: 10.17188/1750911
title: Materials Data on Al2OsPt by Materials Project

description: OsPtAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two OsPtAl2 ribbons oriented in the (1, 0, 0) direction. Os is bonded in a linear geometry to two equivalent Al atoms. Both Os–Al bond lengths are 2.45 Å. Pt is bonded in a linear geometry to two equivalent Al atoms. Both Pt–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Os and one Pt atom.
DOI: 10.26188/13708777
title: SupplementaryTable20_S10_enrichedGOterms

description: Gene Ontology analysis (Biological Processes) enrichment results. <br>
DOI: 10.17188/1750912
title: Materials Data on Gd2Fe14C by Materials Project

description: Gd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.92–3.17 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 2.99–3.32 Å. The Gd–C bond length is 2.81 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.58 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Gd, four Fe, and two equivalent C atoms. There are two shorter (2.44 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.00 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.73 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Gd, seven Fe, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–C bond length is 1.98 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.33 Å. C is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.
DOI: 10.17188/1750913
title: Materials Data on Ce(SiIr)2 by Materials Project

description: CeIr2Si2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.31 Å) Ce–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.65 Å. All Ir–Si bond lengths are 2.42 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Ce and four Ir atoms.
DOI: 10.17188/1750914
title: Materials Data on W10O29 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: 10.17188/1750915
title: Materials Data on LiV6O7F5 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