cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652121
title: Materials Data on CsFeP2H3CO10 by Materials Project

description: CsFeCP2H3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.58 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one P5+, and two H1+ atoms.
DOI: 10.17188/1652122
title: Materials Data on Cs2NaRhF6 by Materials Project

description: Cs2NaRhF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent RhF6 octahedra. All Cs–F bond lengths are 3.15 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.41 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Rh3+ atom.
DOI: 10.17188/1652123
title: Materials Data on YMgMnS4 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: 10.17188/1652125
title: Materials Data on Fe10O9F11 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: 10.17188/1652126
title: Materials Data on Bi4PbS7 by Materials Project

description: PbBi4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight BiS6 octahedra, edges with four BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Pb–S bond distances ranging from 2.84–3.37 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. There are a spread of Bi–S bond distances ranging from 2.71–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with five BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of Bi–S bond distances ranging from 2.79–2.89 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–S bond distances ranging from 2.75–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.51 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 trigonal pyramids that share corners with four equivalent SBi4Pb square pyramids, corners with two equivalent SBi4 trigonal pyramids, and an edgeedge with one SBi4Pb square pyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted SBi4Pb square pyramids that share corners with four equivalent SBi4 trigonal pyramids, edges with two equivalent SBi4Pb square pyramids, and an edgeedge with one SBi4 trigonal pyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms.
DOI: 10.17188/1652127
title: Materials Data on La2CdAs2O by Materials Project

description: La2CdAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CdAs2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The La–As bond length is 3.04 Å. The La–O bond length is 2.09 Å. Cd2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cd–As bond lengths are 2.51 Å. As3- is bonded in a linear geometry to one La3+ and one Cd2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1652128
title: Materials Data on Mg7Mn by Materials Project

description: Mg7Mn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg12 cuboctahedra, corners with fourteen equivalent MgMg10Mn2 cuboctahedra, edges with two equivalent MnMg12 cuboctahedra, edges with sixteen MgMg10Mn2 cuboctahedra, faces with two equivalent MnMg12 cuboctahedra, and faces with eighteen MgMg10Mn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.10 Å. Both Mg–Mn bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form distorted MgMg10Mn2 cuboctahedra that share corners with eighteen MgMg10Mn2 cuboctahedra, edges with four equivalent MnMg12 cuboctahedra, edges with fourteen MgMg10Mn2 cuboctahedra, faces with two equivalent MnMg12 cuboctahedra, and faces with eighteen MgMg10Mn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.27 Å. Both Mg–Mn bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10Mn2 cuboctahedra, edges with eighteen MgMg10Mn2 cuboctahedra, faces with six equivalent MnMg12 cuboctahedra, and faces with fourteen MgMg10Mn2 cuboctahedra. Mn is bonded to twelve Mg atoms to form MnMg12 cuboctahedra that share corners with six equivalent MnMg12 cuboctahedra, corners with twelve equivalent MgMg10Mn2 cuboctahedra, edges with eighteen MgMg10Mn2 cuboctahedra, faces with two equivalent MnMg12 cuboctahedra, and faces with eighteen MgMg10Mn2 cuboctahedra.
DOI: 10.17188/1652129
title: Materials Data on PuB2C by Materials Project

description: PuB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu4+ sites. In the first Pu4+ site, Pu4+ is bonded to six equivalent C4- atoms to form corner-sharing PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–C bond lengths are 2.53 Å. In the second Pu4+ site, Pu4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All Pu–C bond lengths are 2.36 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded to four Pu4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CPu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.
DOI: 10.17188/1652130
title: Materials Data on Li3Fe2P4HO14 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: 10.17188/1652131
title: Materials Data on Ba2Cd2As3 by Materials Project

description: Ba2Cd2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As+2.67- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs7 pentagonal bipyramids, corners with seven CdAs4 tetrahedra, edges with four equivalent BaAs6 octahedra, an edgeedge with one BaAs7 pentagonal bipyramid, edges with five CdAs4 tetrahedra, and a faceface with one BaAs7 pentagonal bipyramid. There are a spread of Ba–As bond distances ranging from 3.30–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to seven As+2.67- atoms to form BaAs7 pentagonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with seven CdAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three CdAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ba–As bond distances ranging from 3.42–3.55 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As+2.67- atoms to form CdAs4 tetrahedra that share corners with three equivalent BaAs6 octahedra, corners with three equivalent BaAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Cd–As bond distances ranging from 2.76–2.93 Å. In the second Cd2+ site, Cd2+ is bonded to four As+2.67- atoms to form CdAs4 tetrahedra that share corners with four equivalent BaAs6 octahedra, corners with four equivalent BaAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, an edgeedge with one BaAs7 pentagonal bipyramid, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cd–As bond distances ranging from 2.77–2.96 Å. There are three inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one As+2.67- atom. The As–As bond length is 2.53 Å. In the second As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the third As+2.67- site, As+2.67- is bonded to three equivalent Ba2+ and four Cd2+ atoms to form distorted edge-sharing AsBa3Cd4 pentagonal bipyramids.
DOI: 10.17188/1652132
title: Materials Data on CeB2Pd2C by Materials Project

description: CePd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.71 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.26 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.48 Å. C2- is bonded in a distorted linear geometry to four equivalent Ce4+ and two equivalent B3- atoms.
DOI: 10.17188/1652133
title: Materials Data on K2LiInCl6 by Materials Project

description: K2LiInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one In3+ atom.
DOI: 10.17188/1652134
title: Materials Data on LiZrCu2 by Materials Project

description: LiZrCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZrCu2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Cu atoms. Both Li–Cu bond lengths are 2.53 Å. Zr is bonded in a linear geometry to two equivalent Cu atoms. Both Zr–Cu bond lengths are 2.59 Å. Cu is bonded in a linear geometry to one Li and one Zr atom.
DOI: 10.17188/1652135
title: Materials Data on Ba2Si3GeO10 by Materials Project

description: Ba2GeSi3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1652136
title: Materials Data on CoNiO2 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: 10.17188/1652137
title: Materials Data on Sr3Fe2RuO9 by Materials Project

description: Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4FeRu octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652138
title: Materials Data on Cs2LiSbF6 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: 10.17188/1652139
title: Materials Data on Li7Mn4CoO12 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