cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312286
title: Materials Data on NaSi2BH2O7 by Materials Project

description: NaBSi2O5(OH)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.31–1.43 Å. There are two inequivalent Si4+ sites. In the first 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 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 1.60–1.65 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and 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 bent 150 degrees geometry to one B3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Si4+ atom. 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 water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1312287
title: Materials Data on K2U(SO6)2 by Materials Project

description: K2U(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.40 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom.
DOI: 10.17188/1312288
title: Materials Data on Sm2MgGe2 by Materials Project

description: Sm2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.93 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.02 Å) and four longer (3.14 Å) Sm–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1312289
title: Materials Data on Si2O5 (SG:46) 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: 10.17188/1312290
title: Materials Data on KF3 by Materials Project

description: KF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.73–2.90 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three K atoms. In the second F site, F is bonded in a rectangular see-saw-like geometry to four K atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three K atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to two equivalent K atoms. In the fifth F site, F is bonded in a 3-coordinate geometry to three K atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to three K atoms.
DOI: 10.17188/1312291
title: Materials Data on K2USO7F2 (SG:14) 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: 10.17188/1312292
title: Materials Data on BaAl2O6 by Materials Project

description: BaAl2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Al atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Al atoms.
DOI: 10.17188/1312293
title: Materials Data on Ca2SiB5O14 by Materials Project

description: Ca2B5SiO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.60 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca and two B atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.
DOI: 10.17188/1312294
title: Materials Data on SnH6(NF2)2 (SG:14) 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: 10.17188/1312295
title: Materials Data on Rb2U2O5 by Materials Project

description: Rb2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.08 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent UO5 square pyramids. There are four shorter (3.09 Å) and eight longer (3.22 Å) Rb–O bond lengths. U4+ is bonded to five O2- atoms to form UO5 square pyramids that share corners with five equivalent UO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.17 Å) and four longer (2.19 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent U4+ atoms.
DOI: 10.17188/1312296
title: Materials Data on Na3H7Os (SG:136) 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: 10.17188/1312297
title: Materials Data on CdH10C3NCl3 (SG:62) 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: 10.17188/1312298
title: Materials Data on SmH32C8N4Cl7 (SG:18) 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: 10.17188/1312299
title: Materials Data on EuH32C8N4Cl7 (SG:18) 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: 10.17188/1312300
title: Materials Data on Ba2CaI6 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: 10.17188/1312301
title: Materials Data on Na2Nb3O6 by Materials Project

description: Na2Nb3O6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. There are three shorter (2.41 Å) and three longer (2.42 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.41 Å. Nb+3.33+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.12–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of face, edge, and corner-sharing ONa2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of face, edge, and corner-sharing ONa2Nb3 square pyramids.
DOI: 10.17188/1312302
title: Materials Data on TaInRu2 by Materials Project

description: TaRu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.76 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent In atoms. All Ru–In bond lengths are 2.76 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1312303
title: Materials Data on Sb16Cl4O21 (SG:1) 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: 10.17188/1312304
title: Materials Data on Pu(SiPt)2 by Materials Project

description: PuPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.20 Å) and four longer (3.28 Å) Pu–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Pu4+ and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PtPu4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Pu4+ and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.
DOI: 10.17188/1312305
title: Materials Data on Rb4P2PbSe8 (SG:72) 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: 10.17188/1312306
title: Materials Data on Sm3MnAlS7 by Materials Project

description: Sm3MnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.02 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.50 Å) and three longer (2.68 Å) Mn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sm3+ and one Al3+ atom to form distorted corner-sharing SSm3Al tetrahedra. In the second S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent SSm3Mn2 square pyramids, corners with three equivalent SSm3Al tetrahedra, edges with four equivalent SSm3Mn2 square pyramids, and faces with two equivalent SSm3Mn2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Al3+ atom.
DOI: 10.17188/1312307
title: Materials Data on Eu2SiO5 by Materials Project

description: Eu2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent EuO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.30–2.38 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.72 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form distorted edge-sharing OEu4 tetrahedra.
DOI: 10.17188/1312308
title: Materials Data on La3AlVS7 by Materials Project

description: La3VAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.48 Å. V2+ is bonded to six equivalent S2- atoms to form face-sharing VS6 octahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) V–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent V2+ atoms.
DOI: 10.17188/1312309
title: Materials Data on NaHo4Ge2O11 by Materials Project

description: NaHo4Ge2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.75 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.57 Å. In the second Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with three equivalent GeO4 tetrahedra, edges with two equivalent HoO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.24–2.50 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent HoO7 pentagonal bipyramids and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are six inequivalent O sites. In the first O site, O is bonded to three equivalent Ho and one Ge atom to form distorted OHo3Ge trigonal pyramids that share corners with seven OHo4 tetrahedra, corners with five OHo3Ge trigonal pyramids, edges with three OHo3Ge tetrahedra, and an edgeedge with one OHo3Ge trigonal pyramid. In the second O site, O is bonded to four Ho atoms to form OHo4 tetrahedra that share corners with five OHo4 tetrahedra, corners with six OHo3Ge trigonal pyramids, edges with three OHo4 tetrahedra, and edges with two equivalent OHo3Ge trigonal pyramids. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ho atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ho, and one Ge atom. In the fifth O site, O is bonded to two equivalent Na, one Ho, and one Ge atom to form distorted ONa2HoGe trigonal pyramids that share corners with four OHo4 tetrahedra, corners with five OHo3Ge trigonal pyramids, and an edgeedge with one ONa2HoGe trigonal pyramid. In the sixth O site, O is bonded to three Ho and one Ge atom to form distorted OHo3Ge tetrahedra that share corners with three OHo4 tetrahedra, corners with five OHo3Ge trigonal pyramids, edges with two equivalent OHo4 tetrahedra, and an edgeedge with one OHo3Ge trigonal pyramid.
DOI: 10.17188/1312310
title: Materials Data on LiGdHg2 by Materials Project

description: LiGdHg2 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 Hg atoms. All Li–Hg bond lengths are 3.12 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.12 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Gd atoms.