cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746181
title: Materials Data on TbSn3 by Materials Project

description: Sn3Tb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form TbSn12 cuboctahedra that share corners with four equivalent TbSn12 cuboctahedra, corners with two equivalent SnTb4Sn square pyramids, and faces with four equivalent TbSn12 cuboctahedra. There are a spread of Tb–Sn bond distances ranging from 3.15–3.46 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.16–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Tb and one Sn atom to form distorted SnTb4Sn square pyramids that share corners with two equivalent TbSn12 cuboctahedra, corners with four equivalent SnTb4Sn square pyramids, and edges with four equivalent SnTb4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb and seven Sn atoms. There are four shorter (3.15 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tb and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tb and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.
DOI: 10.17188/1746182
title: Materials Data on Yb2PbS4 by Materials Project

description: Yb2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent PbS5 square pyramids, edges with four equivalent YbS6 octahedra, and edges with three equivalent PbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.72–2.92 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.19 Å. Pb2+ is bonded to five S2- atoms to form PbS5 square pyramids that share corners with four equivalent YbS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Pb–S bond distances ranging from 2.63–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and two equivalent Pb2+ atoms to form distorted SYb4Pb2 octahedra that share corners with three equivalent SYb3Pb trigonal pyramids, edges with four equivalent SYb4Pb2 octahedra, and edges with three equivalent SYb3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.29 Å. In the fourth S2- site, S2- is bonded to three Yb3+ and one Pb2+ atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent SYb4Pb2 octahedra, corners with two equivalent SYb3Pb trigonal pyramids, and edges with three equivalent SYb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 6–19°.
DOI: 10.17188/1746183
title: Materials Data on GdLuCd2 by Materials Project

description: LuGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Lu–Cd bond lengths are 3.22 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.22 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.
DOI: 10.17188/1746185
title: Materials Data on Al(V4Si)3 by Materials Project

description: Al(V4Si)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Si atoms. There are a spread of V–V bond distances ranging from 2.32–2.91 Å. Both V–Al bond lengths are 2.66 Å. Both V–Si bond lengths are 2.63 Å. In the second V site, V is bonded in a 6-coordinate geometry to six V and four Si atoms. There are one shorter (2.39 Å) and four longer (2.88 Å) V–V bond lengths. There are two shorter (2.63 Å) and two longer (2.65 Å) V–Si bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to ten V, one Al, and three Si atoms. There are a spread of V–V bond distances ranging from 2.32–2.95 Å. The V–Al bond length is 2.70 Å. There are one shorter (2.61 Å) and two longer (2.63 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.27 Å) and one longer (2.45 Å) V–V bond lengths. Both V–Al bond lengths are 2.66 Å. Both V–Si bond lengths are 2.63 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six V and four Si atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) V–V bond lengths. There are two shorter (2.63 Å) and two longer (2.65 Å) V–Si bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SiV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SiV12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, and faces with eight equivalent SiV12 cuboctahedra. In the second Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra.
DOI: 10.17188/1746187
title: Materials Data on Ba3(CoN2)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: 10.17188/1746188
title: Materials Data on Sb(PO3)5 by Materials Project

description: Sb(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Sb(PO3)5 sheet oriented in the (0, 0, 1) direction. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.74 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.70 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1746189
title: Materials Data on SrLaMg2 by Materials Project

description: SrMg2La crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrMg2La ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.67 Å. Mg is bonded in a linear geometry to one Sr and one La atom. The Mg–La bond length is 3.42 Å. La is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1746190
title: Materials Data on DyAu3 by Materials Project

description: Au3Dy is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Dy3+ is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing DyAu12 cuboctahedra. There are a spread of Dy–Au bond distances ranging from 3.02–3.11 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Dy3+ atoms. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Dy3+ atoms.
DOI: 10.17188/1746191
title: Materials Data on Th3Cd by Materials Project

description: Th3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Cd atoms to form ThTh8Cd4 cuboctahedra that share corners with twelve equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Th–Th bond lengths. All Th–Cd bond lengths are 3.52 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Cd atoms to form distorted ThTh8Cd4 cuboctahedra that share corners with four equivalent ThTh8Cd4 cuboctahedra, corners with eight equivalent CdTh12 cuboctahedra, edges with twenty-four ThTh8Cd4 cuboctahedra, faces with six equivalent CdTh12 cuboctahedra, and faces with twelve ThTh8Cd4 cuboctahedra. All Th–Cd bond lengths are 3.46 Å. Cd is bonded to twelve Th atoms to form CdTh12 cuboctahedra that share corners with four equivalent CdTh12 cuboctahedra, corners with eight equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen equivalent ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra.
DOI: 10.17188/1746193
title: Materials Data on Ba2Mn(AsO4)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: 10.17188/1746194
title: Materials Data on SnH7Cl3O4 by Materials Project

description: SnH3O2Cl3(H2O)2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight water molecules and two SnH3O2Cl3 clusters. In each SnH3O2Cl3 cluster, Sn4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SnCl3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.18 Å. There are a spread of Sn–Cl bond distances ranging from 2.38–2.44 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1746195
title: Materials Data on LiYPd2 by Materials Project

description: LiYPd2 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 eight equivalent Pd atoms. All Li–Pd bond lengths are 2.89 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 2.89 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Y atoms.
DOI: 10.17188/1746196
title: Materials Data on ZrTi2(PbO3)3 by Materials Project

description: ZrTi2(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.01 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.
DOI: 10.17188/1746197
title: Materials Data on Li3FeCo3O8 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: 10.17188/1746198
title: Materials Data on La5S7 by Materials Project

description: La5S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.18 Å. In the second La+2.80+ site, La+2.80+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.75–3.27 Å. In the third La+2.80+ site, La+2.80+ is bonded to seven S2- atoms to form LaS7 hexagonal pyramids that share edges with two equivalent LaS7 hexagonal pyramids and faces with two equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.96–3.20 Å. In the fourth La+2.80+ site, La+2.80+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share corners with two equivalent LaS6 pentagonal pyramids and faces with two equivalent LaS7 hexagonal pyramids. There are a spread of La–S bond distances ranging from 2.77–2.86 Å. In the fifth La+2.80+ site, La+2.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.17 Å. In the sixth La+2.80+ site, La+2.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. In the seventh La+2.80+ site, La+2.80+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.84–2.98 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the fourth S2- site, S2- is bonded to five La+2.80+ atoms to form distorted corner-sharing SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five La+2.80+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La+2.80+ atoms.
DOI: 10.17188/1746199
title: Materials Data on BaMo2(PO4)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: 10.17188/1746201
title: Materials Data on Sm6Al39V8 by Materials Project

description: Sm6V8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, three V, and thirteen Al atoms. The Sm–Sm bond length is 3.56 Å. There are two shorter (3.26 Å) and one longer (3.49 Å) Sm–V bond lengths. There are a spread of Sm–Al bond distances ranging from 3.05–3.47 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlSm2Al9V cuboctahedra. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.76 Å. In the third V site, V is bonded to three equivalent Sm and nine Al atoms to form VSm3Al9 cuboctahedra that share corners with three equivalent VSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9V cuboctahedra, faces with two equivalent VSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.69–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.11 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three V, and seven Al atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.87 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one V, and nine Al atoms to form distorted AlSm2Al9V cuboctahedra that share a cornercorner with one AlSm2Al9V cuboctahedra, an edgeedge with one AlSm2Al9V cuboctahedra, edges with two equivalent VSm3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlSm2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.95 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å.
DOI: 10.17188/1746203
title: Materials Data on NdCu4Pd by Materials Project

description: NdCu4Pd crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Nd–Pd bond lengths are 2.95 Å. There are a spread of Nd–Cu bond distances ranging from 3.02–3.15 Å. Pd is bonded to three equivalent Nd and nine Cu atoms to form a mixture of corner and edge-sharing PdNd3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.57–2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd, two equivalent Pd, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.23 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Nd, three equivalent Pd, and nine equivalent Cu atoms.