cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718262
title: Materials Data on Li4MnV(PO4)3 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: 10.17188/1718264
title: Materials Data on Ca3Sm by Materials Project

description: Ca3Sm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms. All Ca–Ca bond lengths are 3.69 Å. All Ca–Sm bond lengths are 3.69 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Sm atoms. All Ca–Sm bond lengths are 4.26 Å. Sm is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1718265
title: Materials Data on BN 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: 10.17188/1718266
title: Materials Data on ErCuGe by Materials Project

description: ErCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing ErCu6Ge6 cuboctahedra. All Er–Cu bond lengths are 3.05 Å. All Er–Ge bond lengths are 3.05 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cu atoms.
DOI: 10.17188/1718267
title: Materials Data on GeSb by Materials Project

description: GeSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ge3+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ge–Sb bond lengths are 2.93 Å. Sb3- is bonded to two equivalent Ge3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbGe2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.94 Å.
DOI: 10.17188/1718268
title: Materials Data on Li2MnCo3O8 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: 10.17188/1718269
title: Materials Data on K2CoO2 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: 10.17188/1718270
title: Materials Data on RbFeCl3 by Materials Project

description: RbFeCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent FeCl6 octahedra. All Rb–Cl bond lengths are 3.53 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent FeCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1718271
title: Materials Data on Ca(BH)2 by Materials Project

description: CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.11 Å) and two longer (2.15 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.22 Å. In the second B site, B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom.
DOI: 10.17188/1718272
title: Materials Data on Fe3(O2F)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: 10.17188/1718273
title: Materials Data on Co11(CN5)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: 10.17188/1718274
title: Materials Data on CaLaFeO4 by Materials Project

description: CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+, two equivalent La3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to two equivalent Ca2+, three La3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2La3Fe octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two La3+, and two equivalent Fe3+ atoms.
DOI: 10.17188/1718275
title: Materials Data on La2CuOs by Materials Project

description: La2OsCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2OsCu ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Os and one Cu atom. The La–Os bond length is 2.41 Å. The La–Cu bond length is 2.85 Å. Os is bonded in a linear geometry to two equivalent La atoms. Cu is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1718276
title: Materials Data on SrErAl3SiN4O3 by Materials Project

description: SrErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve equivalent SrN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent ErN3O3 octahedra. All Sr–N bond lengths are 3.05 Å. There are three shorter (3.02 Å) and three longer (3.15 Å) Sr–O bond lengths. Er3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form ErN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent SrN6O6 cuboctahedra. All Er–N bond lengths are 2.24 Å. All Er–O bond lengths are 2.36 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.84 Å) and one longer (1.93 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.73 Å) and one longer (1.83 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Er3+, one Al3+, and one Si4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Er3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1718278
title: Materials Data on EuGe3 by Materials Project

description: EuGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Ge atoms to form a mixture of corner and face-sharing EuGe12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.31 Å) Eu–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to four equivalent Eu and six equivalent Ge atoms. There are two shorter (2.66 Å) and four longer (2.99 Å) Ge–Ge bond lengths.
DOI: 10.17188/1718279
title: Materials Data on Nd(Fe5W)2 by Materials Project

description: Nd(WFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent W and eighteen Fe atoms. Both Nd–W bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.05–3.29 Å. W is bonded in a 8-coordinate geometry to one Nd, one W, and twelve Fe atoms. The W–W bond length is 2.52 Å. There are a spread of W–Fe bond distances ranging from 2.59–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent W, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.81 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent W, and eight Fe atoms. There are four shorter (2.46 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Nd, two equivalent W, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8W2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent W, and nine Fe atoms. The Fe–Fe bond length is 2.42 Å.
DOI: 10.17188/1718280
title: Materials Data on Sr(CrN)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: 10.17188/1718282
title: Materials Data on Na2Eu2B2O7 by Materials Project

description: Na2Eu2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.94 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.58 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Eu3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Eu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Eu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Eu3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom.
DOI: 10.17188/1718283
title: Materials Data on Mn7BiO12 by Materials Project

description: BiMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.62–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom.
DOI: 10.17188/1718284
title: Materials Data on Cs3H12N4F3 by Materials Project

description: Cs3N4H12F3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3-, twelve equivalent H1+, and four equivalent F1- atoms. All Cs–N bond lengths are 3.46 Å. There are a spread of Cs–H bond distances ranging from 3.07–3.32 Å. All Cs–F bond lengths are 3.21 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Cs1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one N3- atom. F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ atoms.
DOI: 10.17188/1718285
title: Materials Data on K2PH4O7 by Materials Project

description: K2PH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.95 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one P, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one P, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K, one P, and one H atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one P, and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to three K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent K and one H atom.
DOI: 10.17188/1718286
title: Materials Data on Tb4CdPt by Materials Project

description: Tb4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tb–Pt bond lengths are 2.88 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tb–Pt bond lengths are 2.86 Å. Both Tb–Cd bond lengths are 3.53 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tb–Pt bond lengths are 3.55 Å. Both Tb–Cd bond lengths are 3.29 Å. Pt is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.
DOI: 10.17188/1718287
title: Materials Data on As2S by Materials Project

description: As2S crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. As1+ is bonded in a linear geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.56 Å. S2- is bonded in a 4-coordinate geometry to four equivalent As1+ atoms.
DOI: 10.17188/1718288
title: Materials Data on VO2 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: 10.17188/1718289
title: Materials Data on LuAlB14 by Materials Project

description: LuAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Lu–B bond distances ranging from 2.52–2.84 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.11–2.43 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Lu3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.72–1.85 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Lu3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.19 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.76 Å) and two longer (1.85 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Lu3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.77–1.91 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Lu3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.
DOI: 10.17188/1718290
title: Materials Data on Mn2V3Co(PO4)6 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