cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685359
title: Materials Data on Cu3Te by Materials Project

description: Cu3Te is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Te atoms to form CuCu8Te4 cuboctahedra that share corners with twelve equivalent CuCu8Te4 cuboctahedra, edges with eight equivalent TeCu12 cuboctahedra, edges with sixteen equivalent CuCu8Te4 cuboctahedra, faces with four equivalent TeCu12 cuboctahedra, and faces with fourteen equivalent CuCu8Te4 cuboctahedra. All Cu–Cu bond lengths are 2.79 Å. All Cu–Te bond lengths are 2.79 Å. Te is bonded to twelve equivalent Cu atoms to form TeCu12 cuboctahedra that share corners with twelve equivalent TeCu12 cuboctahedra, edges with twenty-four equivalent CuCu8Te4 cuboctahedra, faces with six equivalent TeCu12 cuboctahedra, and faces with twelve equivalent CuCu8Te4 cuboctahedra.
DOI: 10.17188/1685360
title: Materials Data on CdGeN2 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: 10.17188/1685362
title: Materials Data on KMg6Nb by Materials Project

description: KMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.23–3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, five Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Nb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.44 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Mg–Nb bond lengths. In the fourth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Nb atoms to form distorted MgK2Mg8Nb2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with six equivalent MgK2Mg8Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with two equivalent NbMg12 cuboctahedra. Both Mg–Nb bond lengths are 3.29 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Nb2 cuboctahedra, corners with six equivalent NbMg12 cuboctahedra, edges with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.
DOI: 10.17188/1685364
title: Materials Data on SeS5(NCl)5 by Materials Project

description: N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometry to one N+3.40+ and four Cl1- atoms. There are two shorter (2.36 Å) and two longer (2.44 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+3.40+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1685365
title: Materials Data on Li8Ce7Ge10 by Materials Project

description: Li8Ce7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. There are two shorter (3.13 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.69 Å. In the second Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with four equivalent LiCe3Ge4 tetrahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (3.14 Å) and two longer (3.15 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.67 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.19 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.09–3.33 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.18 Å) and two longer (3.20 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Ge–Ge bond lengths.
DOI: 10.17188/1685366
title: Materials Data on Pr5Ge3O13 by Materials Project

description: Pr5Ge3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.87 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. Ge+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge+3.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge+3.67+ atom.
DOI: 10.17188/1685367
title: Materials Data on Na2MgSb2 by Materials Project

description: Na2MgSb2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MgSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.98 Å. Mg2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Mg–Sb bond lengths are 2.69 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Mg2+ atom.
DOI: 10.17188/1685368
title: Materials Data on BrN4 by Materials Project

description: N4Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two N4Br ribbons oriented in the (1, 0, 0) direction. there are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a distorted trigonal planar geometry to three N+1.25- atoms. There are a spread of N–N bond distances ranging from 1.30–1.40 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to two N+1.25- atoms. The N–N bond length is 1.28 Å. In the third N+1.25- site, N+1.25- is bonded in a water-like geometry to two N+1.25- atoms. In the fourth N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one N+1.25- and one Br5+ atom. The N–Br bond length is 1.88 Å. Br5+ is bonded in a single-bond geometry to one N+1.25- atom.
DOI: 10.17188/1685369
title: Materials Data on Co(ClO4)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: 10.17188/1685370
title: Materials Data on NaGa by Materials Project

description: GaNa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to five equivalent Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.05–3.10 Å. Ga is bonded in a 7-coordinate geometry to five equivalent Na and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1685371
title: Materials Data on Nd2Mo4O15 by Materials Project

description: Nd2Mo4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with six MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.79 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the fourth 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 1.72–2.40 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom.
DOI: 10.17188/1685373
title: Materials Data on V3H8C2NO7 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: 10.17188/1685375
title: Materials Data on Na2GaAuF6 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: 10.17188/1685376
title: Materials Data on Ba3Pm by Materials Project

description: Ba3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.22 Å) Ba–Ba bond lengths. All Ba–Pm bond lengths are 4.22 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with four equivalent BaBa8Pm4 cuboctahedra, corners with eight equivalent PmBa12 cuboctahedra, edges with twenty-four BaBa8Pm4 cuboctahedra, faces with six equivalent PmBa12 cuboctahedra, and faces with twelve BaBa8Pm4 cuboctahedra. All Ba–Pm bond lengths are 4.19 Å. Pm is bonded to twelve Ba atoms to form PmBa12 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with eight equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra.
DOI: 10.17188/1685377
title: Materials Data on Cd3Au by Materials Project

description: AuCd3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Au is bonded in a 4-coordinate geometry to four equivalent Cd atoms. All Au–Cd bond lengths are 2.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.00 Å. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms. There are two shorter (3.07 Å) and four longer (3.22 Å) Cd–Cd bond lengths.
DOI: 10.17188/1685378
title: Materials Data on LaGd(CuSn)4 by Materials Project

description: GdLa(CuSn)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Gd–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.57 Å) Gd–Sn bond lengths. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.45 Å) La–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.59 Å) La–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Gd and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent La, and four Sn atoms. All Cu–Sn bond lengths are 2.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Gd and five Cu atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent La, and four Cu atoms.
DOI: 10.17188/1685379
title: Materials Data on Cd2RhAu by Materials Project

description: RhAuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhAuCd2 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Cd atoms. Both Rh–Cd bond lengths are 2.65 Å. Au is bonded in a linear geometry to two equivalent Cd atoms. Both Au–Cd bond lengths are 2.68 Å. Cd is bonded in a linear geometry to one Rh and one Au atom.
DOI: 10.17188/1685380
title: Materials Data on NbCr2 by Materials Project

description: Cr2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.07 Å) Nb–Nb bond lengths. There are six shorter (2.87 Å) and six longer (2.89 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.49 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Cr–Cr bond lengths.
DOI: 10.17188/1685381
title: Materials Data on Y(AsO)2 by Materials Project

description: Y(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Y(AsO)2 clusters. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.13 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Y3+ and one As+0.50+ atom.
DOI: 10.17188/1685382
title: Materials Data on Cu2NO6 by Materials Project

description: Cu2NO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2NO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cu and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1685383
title: Materials Data on Sr2FeWO6 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: 10.17188/1685384
title: Materials Data on Na4WO4 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