cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675808
title: Materials Data on SrMo2Se2O11 by Materials Project

description: SrMo2Se2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrMo2Se2O11 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.
DOI: 10.17188/1675809
title: Materials Data on LiV3O8 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: 10.17188/1675810
title: Materials Data on K3Pm by Materials Project

description: K3Pm is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve equivalent KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.23–4.44 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. In the second K site, K is bonded to eight K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.43 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. Pm is bonded to twelve K atoms to form PmK12 cuboctahedra that share corners with six equivalent PmK12 cuboctahedra, corners with twelve KK8Pm4 cuboctahedra, edges with eighteen KK8Pm4 cuboctahedra, faces with eight equivalent PmK12 cuboctahedra, and faces with twelve KK8Pm4 cuboctahedra.
DOI: 10.17188/1675811
title: Materials Data on Tl(MoO3)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: 10.17188/1675812
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent SbMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with eighteen MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to six equivalent Sb atoms to form distorted MgSb6 cuboctahedra that share corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent MgSb6 cuboctahedra, and faces with two equivalent MgMg9Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.22 Å. Sb is bonded to six Mg atoms to form distorted SbMg6 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one SbMg6 cuboctahedra.
DOI: 10.17188/1675813
title: Materials Data on Co3(BiN2)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: 10.17188/1675814
title: Materials Data on Li3V2P5O16 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: 10.17188/1675815
title: Materials Data on YbGa2Ni by Materials Project

description: YbNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.66 Å) and two longer (2.94 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.04–3.20 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Ga atoms. There are two shorter (2.51 Å) and four longer (2.54 Å) Ni–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to five equivalent Yb, three equivalent Ni, and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.93 Å.
DOI: 10.17188/1675816
title: Materials Data on ReNiO4 by Materials Project

description: ReNiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent NiO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ni–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Re6+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1675818
title: Materials Data on NdGa3Ni by Materials Project

description: NdNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Nd–Ni bond lengths are 3.34 Å. There are a spread of Nd–Ga bond distances ranging from 3.13–3.33 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.38 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Nd, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1675819
title: Materials Data on Al2TeSO9 by Materials Project

description: Al2TeSO9 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Al2TeSO9 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one S6+ atom.
DOI: 10.17188/1675821
title: Materials Data on RbCoNiF6 by Materials Project

description: RbCoNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Rb–F bond distances ranging from 2.97–3.17 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.90 Å) and two longer (1.98 Å) Co–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Co3+, and one Ni2+ atom.
DOI: 10.17188/1675822
title: Materials Data on LiYF2 by Materials Project

description: LiYF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of eight lithium molecules and one YF2 framework. In the YF2 framework, Y is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Y–F bond lengths. F is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms.
DOI: 10.17188/1675823
title: Materials Data on LiMn2NiO6 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: 10.17188/1675824
title: Materials Data on Co2CN9(Cl2O3)2 by Materials Project

description: (CoN2Cl)4(N2)3(CO2)2(NO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four triazane molecules, eight CoN2Cl clusters, and four NO2Cl clusters. In each CoN2Cl cluster, Co+3.50+ is bonded in a 1-coordinate geometry to two N+0.56+ atoms. There is one shorter (1.55 Å) and one longer (1.71 Å) Co–N bond length. There are two inequivalent N+0.56+ sites. In the first N+0.56+ site, N+0.56+ is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+0.56+ site, N+0.56+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+0.56+ atom. In each NO2Cl cluster, N+0.56+ is bonded in a 1-coordinate geometry to two Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.63 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The O–O bond length is 1.23 Å. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent N+0.56+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.56+ atoms.
DOI: 10.17188/1675825
title: Materials Data on V3Ga by Materials Project

description: V3Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent V and four equivalent Ga atoms. Both V–V bond lengths are 2.59 Å. There are two shorter (2.67 Å) and two longer (3.00 Å) V–Ga bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. All V–V bond lengths are 2.62 Å. Ga is bonded in a 12-coordinate geometry to eight equivalent V and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.62 Å.
DOI: 10.17188/1675826
title: Materials Data on Li7Mn5O12 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: 10.17188/1675827
title: Materials Data on KPbI3 by Materials Project

description: KPbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.01 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.12–3.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to three equivalent K1+ and two equivalent Pb2+ atoms to form distorted IK3Pb2 trigonal bipyramids that share corners with six equivalent IK4Pb square pyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form distorted IK4Pb square pyramids that share corners with four equivalent IK4Pb square pyramids, corners with six equivalent IK3Pb2 trigonal bipyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids.
DOI: 10.17188/1675828
title: Materials Data on MgFe2O5 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: 10.17188/1675829
title: Materials Data on Rb2U(PdS2)3 by Materials Project

description: Rb2U(PdS2)3 crystallizes in the orthorhombic Fmmm 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 S2- atoms. There are four shorter (3.33 Å) and four longer (3.34 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.74–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–79°.
DOI: 10.17188/1675830
title: Materials Data on Rb3ScCl6 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: 10.17188/1675831
title: Materials Data on Ca3Ag by Materials Project

description: AgCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted square co-planar geometry to four equivalent Ag atoms. All Ca–Ag bond lengths are 3.59 Å. Ag is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing AgCa12 cuboctahedra.
DOI: 10.17188/1675832
title: Materials Data on NdN2 by Materials Project

description: NdN2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Nd–N bond distances ranging from 2.24–2.84 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven N1- atoms. There are a spread of Nd–N bond distances ranging from 2.27–2.76 Å. In the third Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of Nd–N bond distances ranging from 2.30–2.67 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded to four Nd2+ atoms to form distorted corner-sharing NNd4 trigonal pyramids. In the second N1- site, N1- is bonded in a 2-coordinate geometry to four Nd2+ and one N1- atom. The N–N bond length is 1.25 Å. In the third N1- site, N1- is bonded in a 4-coordinate geometry to three Nd2+ and one N1- atom. The N–N bond length is 1.20 Å. In the fourth N1- site, N1- is bonded in a distorted T-shaped geometry to three Nd2+ atoms. In the fifth N1- site, N1- is bonded in a 5-coordinate geometry to four Nd2+ and one N1- atom. In the sixth N1- site, N1- is bonded in a 4-coordinate geometry to three Nd2+ and one N1- atom.
DOI: 10.17188/1675833
title: Materials Data on RbYMnWO6 by Materials Project

description: RbYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.06 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five equivalent MnO5 square pyramids. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Mn–O bond distances ranging from 2.07–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OY2MnW trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one W6+ atom.