cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752840
title: Materials Data on Ga2P3(NO4)3 by Materials Project

description: Ga2P3(NO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms. Both N–N bond lengths are 1.23 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The N–O bond length is 1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom.
DOI: 10.17188/1752841
title: Materials Data on Ba(GaH)2 by Materials Project

description: Ba(GaH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ba(GaH)2 sheet oriented in the (0, 0, 1) direction. Ba is bonded in a distorted hexagonal planar geometry to six equivalent H atoms. All Ba–H bond lengths are 2.71 Å. Ga is bonded in a single-bond geometry to one H atom. The Ga–H bond length is 1.69 Å. H is bonded to three equivalent Ba and one Ga atom to form a mixture of distorted corner and edge-sharing HBa3Ga tetrahedra.
DOI: 10.17188/1752842
title: Materials Data on Ca2AgRh by Materials Project

description: Ca2RhAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2RhAg ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Rh and one Ag atom. The Ca–Rh bond length is 2.35 Å. The Ca–Ag bond length is 3.03 Å. Rh is bonded in a linear geometry to two equivalent Ca atoms. Ag is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1752843
title: Materials Data on Li10Mn5Fe3O16 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: 10.17188/1752844
title: Materials Data on LiNbRu2 by Materials Project

description: LiNbRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiNbRu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ru atoms. Both Li–Ru bond lengths are 2.71 Å. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.18 Å. Ru is bonded in a linear geometry to one Li and one Nb atom.
DOI: 10.17188/1752845
title: Materials Data on ScGa2Ir by Materials Project

description: ScIrGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScIrGa2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ga atoms. Both Sc–Ga bond lengths are 2.79 Å. Ir is bonded in a linear geometry to two equivalent Ga atoms. Both Ir–Ga bond lengths are 2.37 Å. Ga is bonded in a linear geometry to one Sc and one Ir atom.
DOI: 10.17188/1752846
title: Materials Data on Rb4Sn(Te2O)2 by Materials Project

description: Rb4Sn(Te2O)2 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 distorted water-like geometry to three equivalent Te+0.50- and two equivalent O2- atoms. There are a spread of Rb–Te bond distances ranging from 3.87–4.29 Å. There are one shorter (2.80 Å) and one longer (2.85 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to three equivalent Te+0.50- and one O2- atom. There are a spread of Rb–Te bond distances ranging from 3.63–4.06 Å. The Rb–O bond length is 2.85 Å. Sn2+ is bonded to four Te+0.50- atoms to form SnTe4 tetrahedra that share corners with two equivalent ORb3Te tetrahedra. There are two shorter (2.76 Å) and two longer (2.88 Å) Sn–Te bond lengths. There are two inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a single-bond geometry to one Sn2+ and one O2- atom. The Te–O bond length is 1.94 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn2+ atom. O2- is bonded to three Rb1+ and one Te+0.50- atom to form distorted ORb3Te tetrahedra that share a cornercorner with one SnTe4 tetrahedra and corners with two equivalent ORb3Te tetrahedra.
DOI: 10.17188/1752847
title: Materials Data on K2Li3MnO4 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: 10.17188/1752849
title: Materials Data on LuPd2Pb by Materials Project

description: LuPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Lu–Pd bond lengths are 2.96 Å. All Lu–Pb bond lengths are 3.41 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.96 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Lu and eight equivalent Pd atoms.
DOI: 10.17188/1752850
title: Materials Data on La2ZnHg by Materials Project

description: La2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All La–Hg bond lengths are 3.33 Å. All La–Zn bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1752852
title: Materials Data on Li2B2C by Materials Project

description: Li2B2C crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent C2- atoms to form distorted corner-sharing LiC4 tetrahedra. All Li–C bond lengths are 2.34 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to four equivalent B and four equivalent C2- atoms. All Li–B bond lengths are 2.26 Å. All Li–C bond lengths are 2.34 Å. In the third Li1+ site, Li1+ is bonded in a 11-coordinate geometry to six equivalent B and one C2- atom. There are two shorter (2.30 Å) and four longer (2.38 Å) Li–B bond lengths. The Li–C bond length is 2.41 Å. B is bonded in a distorted single-bond geometry to four Li1+ and one C2- atom. The B–C bond length is 1.54 Å. C2- is bonded in a 2-coordinate geometry to five Li1+ and two equivalent B atoms.
DOI: 10.17188/1752853
title: Materials Data on Ho3InS6 by Materials Project

description: Ho3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.79–2.90 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.04 Å. In the third Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent HoS7 pentagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.73–2.89 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent HoS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.60–2.63 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent In3+ atoms to form distorted SHo3In2 trigonal bipyramids that share corners with four equivalent SHo3In2 trigonal bipyramids, corners with three equivalent SHo3In trigonal pyramids, edges with four equivalent SHo4In square pyramids, and an edgeedge with one SHo3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Ho3+ and one In3+ atom to form distorted SHo4In square pyramids that share a cornercorner with one SHo4In square pyramid, corners with two equivalent SHo3In trigonal pyramids, edges with two equivalent SHo4In square pyramids, and edges with four equivalent SHo3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and one In3+ atom to form distorted SHo3In trigonal pyramids that share corners with two equivalent SHo4In square pyramids, corners with three equivalent SHo3In2 trigonal bipyramids, and corners with three equivalent SHo3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms.
DOI: 10.17188/1752855
title: Materials Data on LiVF4 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: 10.17188/1752856
title: Materials Data on Na3FeO3 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: 10.17188/1752857
title: Materials Data on CeSb3 by Materials Project

description: CeSb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of corner and face-sharing CeSb12 cuboctahedra. All Ce–Sb bond lengths are 3.37 Å. Sb1- is bonded in a distorted square co-planar geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1752858
title: Materials Data on Nd3Eu by Materials Project

description: EuNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Nd atoms to form EuNd12 cuboctahedra that share corners with twelve equivalent EuNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Eu4 cuboctahedra, faces with six equivalent EuNd12 cuboctahedra, and faces with twelve equivalent NdNd8Eu4 cuboctahedra. All Eu–Nd bond lengths are 3.72 Å. Nd is bonded to four equivalent Eu and eight equivalent Nd atoms to form NdNd8Eu4 cuboctahedra that share corners with twelve equivalent NdNd8Eu4 cuboctahedra, edges with eight equivalent EuNd12 cuboctahedra, edges with sixteen equivalent NdNd8Eu4 cuboctahedra, faces with four equivalent EuNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Eu4 cuboctahedra. All Nd–Nd bond lengths are 3.72 Å.
DOI: 10.17188/1752859
title: Materials Data on Gd2GeMoO8 by Materials Project

description: Gd2GeMoO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom.
DOI: 10.17188/1752860
title: Materials Data on K2Co2(MoO4)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: 10.17188/1752861
title: Materials Data on HoSi3Ir by Materials Project

description: HoIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ho–Ir bond lengths are 3.32 Å. There are a spread of Ho–Si bond distances ranging from 3.07–3.36 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ho, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ho, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1752862
title: Materials Data on NaNiPO4 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: 10.17188/1752863
title: Materials Data on RbAuCl3 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: 10.17188/1752864
title: Materials Data on LiMn2F7 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: 10.17188/1752865
title: Materials Data on SrCaU2O8 by Materials Project

description: SrCaU2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.62 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OCa3U tetrahedra and edges with six OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the sixth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. All O–Ca bond lengths are 2.47 Å. The O–U bond length is 1.99 Å. In the seventh O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. All O–Sr bond lengths are 2.53 Å.
DOI: 10.17188/1752866
title: Materials Data on CdH4(C2O3)2 by Materials Project

description: CdC4H4O6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC4H4O6 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.26–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one C+1.50+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms.
DOI: 10.17188/1752868
title: Materials Data on Dy3B7W by Materials Project

description: Dy3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.66–2.74 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.65–3.40 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 2.33–2.38 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 Dy3+ and three B+2.14- atoms. There is one shorter (1.84 Å) and two longer (1.98 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.96 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 Dy3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to five Dy3+, two equivalent W6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1752869
title: Materials Data on NaFe(SeO4)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: 10.17188/1752870
title: Materials Data on Mn3CrCo2(PO4)6 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: 10.17188/1752871
title: Materials Data on HgNCl by Materials Project

description: HgNCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four HgNCl ribbons oriented in the (1, 0, 0) direction. In two of the HgNCl ribbons, Hg2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.12 Å. N1- is bonded in a trigonal non-coplanar geometry to two equivalent Hg2+ and one Cl1- atom. The N–Cl bond length is 1.78 Å. Cl1- is bonded in a distorted single-bond geometry to one N1- atom. In two of the HgNCl ribbons, Hg2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.11 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Cl1- atom. The N–Cl bond length is 1.79 Å. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.
DOI: 10.17188/1752872
title: Materials Data on Gd2MgCd by Materials Project

description: MgGd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.27 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Gd–Cd bond lengths are 3.27 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1752873
title: Materials Data on Li7V(O2F)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