cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698657
title: Materials Data on ZnGeAsP by Materials Project

description: ZnGeAsP is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent As3- and two equivalent P3- atoms to form ZnAs2P2 tetrahedra that share corners with four equivalent ZnAs2P2 tetrahedra and corners with eight equivalent GeAs2P2 tetrahedra. Both Zn–As bond lengths are 2.46 Å. Both Zn–P bond lengths are 2.41 Å. Ge4+ is bonded to two equivalent As3- and two equivalent P3- atoms to form GeAs2P2 tetrahedra that share corners with four equivalent GeAs2P2 tetrahedra and corners with eight equivalent ZnAs2P2 tetrahedra. Both Ge–As bond lengths are 2.46 Å. Both Ge–P bond lengths are 2.38 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form AsZn2Ge2 tetrahedra that share corners with four equivalent AsZn2Ge2 tetrahedra and corners with eight equivalent PZn2Ge2 tetrahedra. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form PZn2Ge2 tetrahedra that share corners with four equivalent PZn2Ge2 tetrahedra and corners with eight equivalent AsZn2Ge2 tetrahedra.
DOI: 10.17188/1698658
title: Materials Data on FeP4O11 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: 10.17188/1698660
title: Materials Data on Ho12(MnC3)5 by Materials Project

description: Ho12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Ho–C bond lengths are 2.51 Å. In the second Ho3+ site, Ho3+ is bonded to five C+3.07- atoms to form distorted HoC5 square pyramids that share corners with three equivalent HoC5 square pyramids, edges with four equivalent HoC8 hexagonal bipyramids, and an edgeedge with one HoC5 square pyramid. There are a spread of Ho–C bond distances ranging from 2.36–2.54 Å. In the third Ho3+ site, Ho3+ is bonded to eight C+3.07- atoms to form distorted HoC8 hexagonal bipyramids that share corners with four equivalent HoC8 hexagonal bipyramids, edges with two equivalent HoC8 hexagonal bipyramids, and edges with eight equivalent HoC5 square pyramids. There are a spread of Ho–C bond distances ranging from 2.52–2.75 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.79 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.78 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Ho3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Ho3+ and two equivalent Mn2+ atoms to form CHo4Mn2 octahedra that share corners with four equivalent CHo4Mn2 octahedra and edges with four equivalent CHo5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–33°. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Ho3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Ho3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing CHo5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–42°.
DOI: 10.17188/1698661
title: Materials Data on SmSi2Ru3 by Materials Project

description: SmRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All Sm–Si bond lengths are 3.24 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Sm2+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1698662
title: Materials Data on ZnSi4H35C13ClO by Materials Project

description: Si(Si(CH3)3)3(CH2)2ZnC2H4OCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules, four silicon molecules, twelve trimethylsilyl radical molecules, and two ZnC2H4OCl clusters. In each ZnC2H4OCl cluster, Zn2+ is bonded in a distorted T-shaped geometry to one O2- and two equivalent Cl1- atoms. The Zn–O bond length is 2.34 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Zn–Cl bond lengths. There are two inequivalent C+3.85- sites. In the first C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+3.85- atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1698663
title: Materials Data on Li5Fe2Ni3O10 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: 10.17188/1698664
title: Materials Data on Dy6Nb4Al43 by Materials Project

description: Dy6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Nb, and fifteen Al atoms. The Dy–Dy bond length is 3.47 Å. The Dy–Nb bond length is 3.51 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbDy2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Dy and ten Al atoms to form distorted NbDy2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbDy2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlDy3Al9 cuboctahedra, and faces with three equivalent NbDy2Al10 cuboctahedra.
DOI: 10.17188/1698665
title: Materials Data on Cd2GaAgSe4 by Materials Project

description: Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.71 Å) Ag–Se bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SeCd3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SeCdGa2Ag tetrahedra.
DOI: 10.17188/1698667
title: Materials Data on NiH6(SO6)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: 10.17188/1698668
title: Materials Data on Ca3Cu2(Si2O7)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: 10.17188/1698669
title: Materials Data on BS4(NF)4 by Materials Project

description: BF4(NS)4 is Tenorite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.42 Å) and one longer (1.43 Å) B–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1698670
title: Materials Data on AlB2P2H7O13 by Materials Project

description: AlB2P2H5O12H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one AlB2P2H5O12 framework. In the AlB2P2H5O12 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of B–O bond distances ranging from 1.29–1.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.
DOI: 10.17188/1698671
title: Materials Data on SmFe10Mo2N by Materials Project

description: SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Sm–Mo bond lengths are 3.10 Å. There are two shorter (3.14 Å) and eight longer (3.29 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.41 Å. Mo is bonded in a 10-coordinate geometry to one Sm, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.41 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.48 Å) and two longer (2.70 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Mo, and eight Fe atoms to form distorted FeSm2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe8Mo2 cuboctahedra, faces with six equivalent FeSm2Fe8Mo2 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.41 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698672
title: Materials Data on YbGe2Pt by Materials Project

description: YbPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.30–3.42 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Pt and nine Ge atoms. There are four shorter (3.24 Å) and two longer (3.30 Å) Yb–Pt bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.01–3.56 Å. Pt is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å.
DOI: 10.17188/1698673
title: Materials Data on Mn7Co(PO4)12 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: 10.17188/1698676
title: Materials Data on ZnCdTe2 by Materials Project

description: CdZnTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six equivalent CdTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are three shorter (2.82 Å) and one longer (2.87 Å) Cd–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six equivalent CdTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.74 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Cd tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing TeZnCd3 tetrahedra.
DOI: 10.17188/1698678
title: Materials Data on K2SnO6 by Materials Project

description: K2SnO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.05 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent OK2SnO tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.20 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent K and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded to two equivalent K, one Sn, and one O atom to form OK2SnO tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three equivalent OK2SnO tetrahedra. The corner-sharing octahedral tilt angles are 67°. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Sn atoms.
DOI: 10.17188/1698679
title: Materials Data on K2MnH2OF5 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: 10.17188/1698680
title: Materials Data on LiP2WO8 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: 10.17188/1698681
title: Materials Data on CuSnO12 by Materials Project

description: CuSnO4(O2)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is one-dimensional and consists of eight hydrogen peroxide molecules and two CuSnO4 ribbons oriented in the (0, 0, 1) direction. In each CuSnO4 ribbon, Cu is bonded in a 12-coordinate geometry to four equivalent O atoms. All Cu–O bond lengths are 2.10 Å. Sn is bonded in a 4-coordinate geometry to four equivalent O atoms. All Sn–O bond lengths are 2.32 Å. O is bonded in a 3-coordinate geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.44 Å.
DOI: 10.17188/1698682
title: Materials Data on Li4Cr3Fe3(WO8)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: 10.17188/1698683
title: Materials Data on MnTc2Mo by Materials Project

description: MoTc2Mn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoTc2Mn ribbons oriented in the (1, 0, 0) direction. Mo4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Mo–Tc bond lengths are 2.23 Å. Tc3- is bonded in a linear geometry to one Mo4+ and one Mn2+ atom. The Tc–Mn bond length is 2.57 Å. Mn2+ is bonded in a linear geometry to two equivalent Tc3- atoms.