cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752117
title: Materials Data on KCd3 by Materials Project

description: KCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.39 Å) and six longer (3.91 Å) K–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent K and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdK4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.39 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Cd atoms.
DOI: 10.17188/1752118
title: Materials Data on Rb3Bi2 by Materials Project

description: Bi2Rb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.76–4.17 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.92–4.17 Å. Bi is bonded in a 10-coordinate geometry to nine Rb and one Bi atom. The Bi–Bi bond length is 2.98 Å.
DOI: 10.17188/1752119
title: Materials Data on ErMgAg2 by Materials Project

description: MgErAg2 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 Ag atoms. All Mg–Ag bond lengths are 3.02 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Er–Ag bond lengths are 3.02 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1752121
title: Materials Data on Ce4CrS7 by Materials Project

description: Ce4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted corner-sharing CeS7 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.78–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.68–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.76–3.22 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.65–3.50 Å. Cr2+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.49–3.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the fifth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the seventh S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing SCe4 tetrahedra.
DOI: 10.17188/1752123
title: Materials Data on NaYIn2 by Materials Project

description: NaYIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaYIn2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.12 Å. Y is bonded in a linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.08 Å. In is bonded in a linear geometry to one Na and one Y atom.
DOI: 10.17188/1752125
title: Materials Data on TbMn3 by Materials Project

description: TbMn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve Mn atoms to form a mixture of face and corner-sharing TbMn12 cuboctahedra. All Tb–Mn bond lengths are 2.98 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.66–3.29 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. All Mn–Mn bond lengths are 2.76 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. There are one shorter (2.66 Å) and one longer (3.29 Å) Mn–Mn bond lengths.
DOI: 10.17188/1752126
title: Materials Data on Np2SO9 by Materials Project

description: Np2SO9 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Np2SO9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Np6+ sites. In the first Np6+ site, Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.83–2.42 Å. In the second Np6+ site, Np6+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Np–O bond distances ranging from 1.84–2.46 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Np6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Np6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one S6+ atom.
DOI: 10.17188/1752127
title: Materials Data on LiV2P4(HO8)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: 10.17188/1752128
title: Materials Data on Mg6VC by Materials Project

description: Mg6VC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent C atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–C bond lengths are 2.48 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.09 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, two equivalent V, and one C atom. The Mg–Mg bond length is 3.23 Å. Both Mg–V bond lengths are 2.83 Å. The Mg–C bond length is 2.78 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–V bond lengths are 3.02 Å. V is bonded in a water-like geometry to six Mg and two equivalent C atoms. Both V–C bond lengths are 1.92 Å. C is bonded in a 2-coordinate geometry to six Mg and two equivalent V atoms.
DOI: 10.17188/1752129
title: Materials Data on MgPb2WO6 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: 10.17188/1752130
title: Materials Data on YbMgSe3 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: 10.17188/1752131
title: Materials Data on VNiO3 by Materials Project

description: NiVO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent V4+ and two equivalent Ni2+ atoms to form distorted edge-sharing OV2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1752134
title: Materials Data on ZrCrAgS4 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: 10.17188/1752135
title: Materials Data on Ba3Fe2P4(O6F5)2 by Materials Project

description: Ba3Fe2P4(O6F5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba3Fe2P4(O6F5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two equivalent F atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. Both Ba–F bond lengths are 3.34 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.60–2.89 Å. Fe is bonded to four O and two F atoms to form distorted FeO4F2 octahedra that share corners with four PO3F tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There is one shorter (1.91 Å) and one longer (1.97 Å) Fe–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to two O and two F atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is one shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There is one shorter (1.58 Å) and one longer (1.59 Å) P–F bond length. In the second P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There is one shorter (1.49 Å) and two longer (1.55 Å) P–O bond length. The P–F bond length is 1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a single-bond geometry to one Ba and one P atom.
DOI: 10.17188/1752136
title: Materials Data on GaReTc2 by Materials Project

description: ReTc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ReTc2Ga ribbons oriented in the (1, 0, 0) direction. Re3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Re–Tc bond lengths are 2.19 Å. Tc3- is bonded in a linear geometry to one Re3+ and one Ga3+ atom. The Tc–Ga bond length is 2.50 Å. Ga3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1752139
title: Materials Data on Ba2MgGe2O7 by Materials Project

description: Ba2MgGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Ge4+ atom.
DOI: 10.17188/1752140
title: Materials Data on Mg3WO6 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: 10.17188/1752141
title: Materials Data on Li4Ti3Nb3V2O16 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: 10.17188/1752142
title: Materials Data on Ca4Mn3AlO10 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: 10.17188/1752143
title: Materials Data on UInRh by Materials Project

description: URhIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Rh and six In atoms. There are four shorter (3.01 Å) and one longer (3.02 Å) U–Rh bond lengths. There are two shorter (3.20 Å) and four longer (3.36 Å) U–In bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Rh and six In atoms. There are a spread of U–Rh bond distances ranging from 3.00–3.03 Å. There are two shorter (3.20 Å) and four longer (3.36 Å) U–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six U and three In atoms. All Rh–In bond lengths are 2.78 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three U and six In atoms. All Rh–In bond lengths are 2.74 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six U and four Rh atoms. In the second In site, In is bonded in a 4-coordinate geometry to six U and four Rh atoms.
DOI: 10.17188/1752144
title: Materials Data on Li3Nb by Materials Project

description: Li3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Nb4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Nb bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Nb atoms. All Li–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1752145
title: Materials Data on AcY3 by Materials Project

description: AcY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Y atoms to form AcY12 cuboctahedra that share corners with four equivalent AcY12 cuboctahedra, corners with eight equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen equivalent YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are eight shorter (3.69 Å) and four longer (3.70 Å) Ac–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ac and eight Y atoms to form YAc4Y8 cuboctahedra that share corners with twelve equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Ac and eight equivalent Y atoms to form YAc4Y8 cuboctahedra that share corners with four equivalent YAc4Y8 cuboctahedra, corners with eight equivalent AcY12 cuboctahedra, edges with twenty-four YAc4Y8 cuboctahedra, faces with six equivalent AcY12 cuboctahedra, and faces with twelve YAc4Y8 cuboctahedra.
DOI: 10.17188/1752146
title: Materials Data on Si6C8N2O19 by Materials Project

description: (C3N)4(Si3O7)4(CO)4(O2)3 crystallizes in the orthorhombic Iba2 space group. The structure is two-dimensional and consists of eight formaldehyde molecules; eight methyleneaziridine molecules; four trioxidane molecules; and two Si3O7 sheets oriented in the (0, 0, 1) direction. In each Si3O7 sheet, 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 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. 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 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1752147
title: Materials Data on Na by Materials Project

description: Na is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of face, edge, and corner-sharing NaNa12 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.71–3.86 Å. In the second Na site, Na is bonded to twelve Na atoms to form a mixture of distorted face, edge, and corner-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.41 Å.
DOI: 10.17188/1752148
title: Materials Data on Co8Te(AsO8)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: 10.17188/1752149
title: Materials Data on Cr4PN3O16 by Materials Project

description: (Cr4PO16)2(N2)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine ammonia molecules and three Cr4PO16 clusters. In each Cr4PO16 cluster, there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.84 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.