cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272864
title: Materials Data on Rb2SnBr6 by Materials Project

description: Rb2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent SnBr6 octahedra. All Rb–Br bond lengths are 3.89 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Sn–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn4+ atom.
DOI: 10.17188/1272865
title: Materials Data on TlVH6SO9 (SG:4) 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: 10.17188/1272866
title: Materials Data on FeP2HO7 (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: 10.17188/1272867
title: Materials Data on NiH12SO10 (SG:92) 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: 10.17188/1272868
title: Materials Data on RbVH6SO9 (SG:4) 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: 10.17188/1272869
title: Materials Data on KVH6SO9 (SG:4) 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: 10.17188/1272870
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.83 Å. O2- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1272871
title: Materials Data on TiP4H8N2O13 by Materials Project

description: Ti(NH4)2P4O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four ammonium molecules and two TiP4O13 sheets oriented in the (0, 0, 1) direction. In each TiP4O13 sheet, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1272872
title: Materials Data on SnP4H8N2O13 by Materials Project

description: Sn(NH4)2P4O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four ammonium molecules and two SnP4O13 sheets oriented in the (0, 0, 1) direction. In each SnP4O13 sheet, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.09 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are thirteen 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 distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1272873
title: Materials Data on VH10SNO9 (SG:4) 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: 10.17188/1272874
title: Materials Data on AlH20Ru(Cl3O5)2 by Materials Project

description: RuAlH16(O4Cl3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two RuAlH16(O4Cl3)2 ribbons oriented in the (1, 0, 1) direction. In each RuAlH16(O4Cl3)2 ribbon, Ru3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.40 Å) Ru–Cl bond lengths. Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.90 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ru3+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom.
DOI: 10.17188/1272875
title: Materials Data on NdTh3 by Materials Project

description: Th3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Nd atoms to form ThNd4Th8 cuboctahedra that share corners with twelve equivalent ThNd4Th8 cuboctahedra, edges with eight equivalent NdTh12 cuboctahedra, edges with sixteen equivalent ThNd4Th8 cuboctahedra, faces with four equivalent NdTh12 cuboctahedra, and faces with fourteen equivalent ThNd4Th8 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.59 Å. Nd is bonded to twelve equivalent Th atoms to form NdTh12 cuboctahedra that share corners with twelve equivalent NdTh12 cuboctahedra, edges with twenty-four equivalent ThNd4Th8 cuboctahedra, faces with six equivalent NdTh12 cuboctahedra, and faces with twelve equivalent ThNd4Th8 cuboctahedra.
DOI: 10.17188/1272876
title: Materials Data on Mn6O7F5 (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: 10.17188/1272877
title: Materials Data on V2CoH4C4(NO3)2 (SG:52) 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: 10.17188/1272878
title: Materials Data on Pm by Materials Project

description: Pm is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are six shorter (3.64 Å) and six longer (3.68 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. All Pm–Pm bond lengths are 3.68 Å.
DOI: 10.17188/1272879
title: Materials Data on BaPuO3 by Materials Project

description: BaPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Ba–O bond lengths are 3.12 Å. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pu4+ atoms.
DOI: 10.17188/1272880
title: Materials Data on B4C by Materials Project

description: B4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to two B and one C atom. Both B–B bond lengths are 1.71 Å. The B–C bond length is 1.64 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. There is two shorter (1.77 Å) and two longer (1.79 Å) B–B bond length. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent B and one C atom to form distorted corner-sharing CB3C tetrahedra. The C–C bond length is 1.31 Å. In the second C site, C is bonded in a linear geometry to two equivalent C atoms.
DOI: 10.17188/1272881
title: Materials Data on CsPbBr3 by Materials Project

description: CsPbBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PbBr6 octahedra. All Cs–Br bond lengths are 4.25 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent PbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Br bond lengths are 3.01 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1272882
title: Materials Data on CsMgH3 by Materials Project

description: CsMgH3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Cs–H bond distances ranging from 3.11–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.33 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–H bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted face-sharing MgH6 octahedra. There are a spread of Mg–H bond distances ranging from 1.87–2.11 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the fifth H1- site, H1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1272883
title: Materials Data on BaThO3 by Materials Project

description: BaThO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ThO6 octahedra. All Ba–O bond lengths are 3.25 Å. Th4+ is bonded to six equivalent O2- atoms to form ThO6 octahedra that share corners with six equivalent ThO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Th–O bond lengths are 2.30 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.
DOI: 10.17188/1272884
title: Materials Data on BaCeO3 by Materials Project

description: BaCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CeO6 octahedra. All Ba–O bond lengths are 3.16 Å. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.24 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1272885
title: Materials Data on Nb3Sb2Te5 by Materials Project

description: Nb3Sb2Te5 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to two equivalent Sb+2.50- and six Te2- atoms. Both Nb–Sb bond lengths are 2.91 Å. There are two shorter (2.90 Å) and four longer (2.93 Å) Nb–Te bond lengths. Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and four equivalent Te2- atoms. There are one shorter (2.94 Å) and three longer (3.26 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and four equivalent Sb+2.50- atoms.
DOI: 10.17188/1272886
title: Materials Data on Si3Pt by Materials Project

description: PtSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two PtSi3 ribbons oriented in the (0, 0, 1) direction. Pt4+ is bonded in a 6-coordinate geometry to six equivalent Si+1.33- atoms. All Pt–Si bond lengths are 2.52 Å. Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Pt4+ atoms.
DOI: 10.17188/1272887
title: Materials Data on K3SiN(OF2)3 by Materials Project

description: K3SiN(OF2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent O2- and nine equivalent F1- atoms to form KO3F9 cuboctahedra that share corners with nine KO3F9 cuboctahedra, faces with seven KO3F9 cuboctahedra, and faces with three equivalent SiF6 octahedra. All K–O bond lengths are 3.16 Å. There are six shorter (2.89 Å) and three longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share corners with twelve KO3F9 cuboctahedra, faces with six equivalent KO3F9 cuboctahedra, and faces with two equivalent SiF6 octahedra. All K–O bond lengths are 2.89 Å. All K–F bond lengths are 3.07 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight KO3F9 cuboctahedra. All Si–F bond lengths are 1.72 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. F1- is bonded in a single-bond geometry to four K1+ and one Si4+ atom.
DOI: 10.17188/1272888
title: Materials Data on Sc2RuAu by Materials Project

description: Sc2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Sc–Ru bond lengths are 2.87 Å. All Sc–Au bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.