cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704235
title: Materials Data on CaAl2(SiO6)2 by Materials Project

description: CaAl2(SiO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1704236
title: Materials Data on Zr3MnCo8 by Materials Project

description: Zr3MnCo8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Co atoms. All Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.85 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Mn, and twelve Co atoms. The Zr–Mn bond length is 2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.70–3.10 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mn and twelve Co atoms. All Zr–Mn bond lengths are 2.83 Å. There are a spread of Zr–Co bond distances ranging from 2.68–2.86 Å. Mn is bonded in a 9-coordinate geometry to four Zr and twelve Co atoms. There are a spread of Mn–Co bond distances ranging from 2.52–2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, two equivalent Mn, and six Co atoms to form a mixture of edge, corner, and face-sharing CoZr4Mn2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. In the second Co site, Co is bonded to five Zr, one Mn, and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr5MnCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.43 Å. In the third Co site, Co is bonded to three equivalent Zr, three equivalent Mn, and six Co atoms to form CoZr3Mn3Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr3Mn3Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra.
DOI: 10.17188/1704237
title: Materials Data on Cd4SnN4 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: 10.17188/1704239
title: Materials Data on Ta5(NiP)4 by Materials Project

description: Ta5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.57–2.71 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent P atoms. All Ta–P bond lengths are 2.62 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Ta and three equivalent Ni atoms.
DOI: 10.17188/1704240
title: Materials Data on LaCu5Sn by Materials Project

description: LaCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–Sn bond distances ranging from 3.33–3.43 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.61 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.56 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, six Cu, and one Sn atom. The Cu–Cu bond length is 3.12 Å. The Cu–Sn bond length is 2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent La, five Cu, and three equivalent Sn atoms. There are one shorter (2.70 Å) and two longer (3.08 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent La and ten Cu atoms.
DOI: 10.17188/1704241
title: Materials Data on YbAlRh by Materials Project

description: YbRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Yb–Rh bond distances ranging from 2.90–3.02 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.69 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted corner and edge-sharing AlRh4 tetrahedra.
DOI: 10.17188/1704242
title: Materials Data on Sm6Co2Sn by Materials Project

description: Sm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.96 Å) and one longer (3.42 Å) Sm–Co bond lengths. There are one shorter (3.36 Å) and one longer (3.69 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.89 Å) and one longer (3.27 Å) Sm–Co bond lengths. There are one shorter (3.12 Å) and one longer (3.45 Å) Sm–Sn bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.82 Å) and two longer (2.90 Å) Sm–Co bond lengths. The Sm–Sn bond length is 3.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sm atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Sm atoms.
DOI: 10.17188/1704243
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.68 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1704244
title: Materials Data on LiFeF3 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: 10.17188/1704245
title: Materials Data on CsRbMo3O10 by Materials Project

description: CsRbMo3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 Å. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two equivalent Rb1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Rb1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom.
DOI: 10.17188/1704246
title: Materials Data on TmBeCu4 by Materials Project

description: BeTmCu4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be is bonded to three equivalent Tm and nine Cu atoms to form a mixture of distorted corner and edge-sharing BeTm3Cu9 cuboctahedra. All Be–Tm bond lengths are 2.92 Å. There are a spread of Be–Cu bond distances ranging from 2.36–2.89 Å. Tm is bonded in a 10-coordinate geometry to three equivalent Be and thirteen Cu atoms. There are a spread of Tm–Cu bond distances ranging from 2.84–3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Be, four equivalent Tm, and nine equivalent Cu atoms. There are three shorter (2.76 Å) and six longer (2.90 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Be, three equivalent Tm, and seven Cu atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Cu bond lengths.
DOI: 10.17188/1704247
title: Materials Data on AsC3OF6 by Materials Project

description: (C)2OC3CO(AsF6)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 2-oxabicyclo[1.1.0]butane molecules, two ethane molecules, two formaldehyde molecules, and four AsF6 clusters. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.80 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.
DOI: 10.17188/1704248
title: Materials Data on LiTm2Br5 by Materials Project

description: LiTm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent Br atoms. Both Li–Br bond lengths are 2.59 Å. Tm is bonded to six Br atoms to form a mixture of face, edge, and corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tm–Br bond distances ranging from 2.75–2.93 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four equivalent Tm atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to one Li and one Tm atom. In the third Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Tm atoms.
DOI: 10.17188/1704249
title: Materials Data on La2NiMoO6 by Materials Project

description: La2MoNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.83 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mo4+, and one Ni2+ atom.
DOI: 10.17188/1704251
title: Materials Data on Li3VOF4 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: 10.17188/1704252
title: Materials Data on NdH12(ClO2)3 by Materials Project

description: (NdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two NdH12(O3Cl)2 clusters. In each NdH12(O3Cl)2 cluster, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Nd–O bond lengths. Both Nd–Cl bond lengths are 2.88 Å. There are six 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 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1704253
title: Materials Data on Sr2RuN2 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: 10.17188/1704254
title: Materials Data on Zr2(TiSn)3 by Materials Project

description: Zr2(TiSn)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 2.98 Å. Ti is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.78–3.04 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Zr and five equivalent Ti atoms.
DOI: 10.17188/1704255
title: Materials Data on Y3Sn by Materials Project

description: Y3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eight equivalent YY8Sn4 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with ten equivalent YY8Sn4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.52 Å) Y–Y bond lengths. All Y–Sn bond lengths are 3.52 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Sn atoms. All Y–Sn bond lengths are 3.31 Å. Sn is bonded to twelve Y atoms to form SnY12 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, edges with sixteen equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with eight equivalent YY8Sn4 cuboctahedra.
DOI: 10.17188/1704257
title: Materials Data on TlCl3 by Materials Project

description: TlCl3 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four thallium(iii) chloride molecules. Tl3+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Tl–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom.