cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732544
title: Materials Data on V3As2O9 by Materials Project

description: V3As2O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of V–O bond distances ranging from 1.69–2.19 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of V–O bond distances ranging from 1.71–2.22 Å. There are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.86 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom.
DOI: 10.17188/1732545
title: Materials Data on LiVOF3 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: 10.17188/1732546
title: Materials Data on MnTeO4 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: 10.17188/1732547
title: Materials Data on Na2AlNiF7 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: 10.17188/1732548
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.13–3.32 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Mg atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1732549
title: Materials Data on LiSNO4 by Materials Project

description: (LiSO4)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one LiSO4 framework. In the LiSO4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.97 Å) Li–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1732550
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1732551
title: Materials Data on Y10Mn13C18 by Materials Project

description: Mn(Y5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Y5(Mn2C3)3 framework. In the Y5(Mn2C3)3 framework, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight C+3.11- atoms to form distorted YC8 hexagonal bipyramids that share edges with two equivalent YC8 hexagonal bipyramids, edges with four equivalent YC6 pentagonal pyramids, and faces with four equivalent YC8 hexagonal bipyramids. There are four shorter (2.49 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six equivalent C+3.11- atoms to form distorted YC6 pentagonal pyramids that share corners with six equivalent YC6 pentagonal pyramids and edges with six equivalent YC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Y–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.08 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Y3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CY4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–70°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Y3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1732552
title: Materials Data on Li3Mn2(SiO4)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: 10.17188/1732553
title: Materials Data on Ca2BAsO8 by Materials Project

description: Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.31 Å) and four longer (2.61 Å) Ca–O bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.
DOI: 10.17188/1732554
title: Materials Data on Cs3GeTe3 by Materials Project

description: Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.
DOI: 10.17188/1732555
title: Materials Data on LaAlCo4 by Materials Project

description: LaCo4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.02 Å) and twelve longer (3.24 Å) La–Co bond lengths. All La–Al bond lengths are 3.02 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent La, six Co, and three equivalent Al atoms to form distorted CoLa3Al3Co6 cuboctahedra that share corners with twelve CoLa4Al2Co6 cuboctahedra, edges with six equivalent CoLa3Al3Co6 cuboctahedra, and faces with twenty CoLa3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. There are two shorter (3.01 Å) and one longer (3.03 Å) Co–Al bond lengths. In the second Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to form distorted CoLa4Al2Co6 cuboctahedra that share corners with twenty CoLa3Al3Co6 cuboctahedra, edges with ten CoLa4Al2Co6 cuboctahedra, and faces with sixteen CoLa3Al3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.55–2.68 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to form distorted CoLa4Al2Co6 cuboctahedra that share corners with twenty CoLa3Al3Co6 cuboctahedra, edges with ten CoLa4Al2Co6 cuboctahedra, and faces with sixteen CoLa3Al3Co6 cuboctahedra. Both Co–Al bond lengths are 2.47 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Co atoms.
DOI: 10.17188/1732556
title: Materials Data on Ba2FeN2 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: 10.17188/1732557
title: Materials Data on Pr(NO5)3 by Materials Project

description: (PrN3O14)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen peroxide molecule and two PrN3O14 clusters. In each PrN3O14 cluster, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.98 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Pr and one O atom.
DOI: 10.17188/1732558
title: Materials Data on Ba3(LiBi)4 by Materials Project

description: Ba3(LiBi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ba and four Bi atoms to form distorted LiBa3Bi4 tetrahedra that share a cornercorner with one BaBi6 octahedra, corners with five equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, edges with six equivalent LiBa3Bi4 tetrahedra, and faces with four equivalent LiBa3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Li–Ba bond lengths are 3.60 Å. There are a spread of Li–Bi bond distances ranging from 3.05–3.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Li and six Bi atoms. There are two shorter (3.67 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with four equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and edges with eight equivalent LiBa3Bi4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.60 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Li and three Ba atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Li, six Ba, and one Bi atom. The Bi–Bi bond length is 3.03 Å.
DOI: 10.6073/pasta/2da76ccc1c7490182a88e440608319e3
title: Jornada Basin LTER: Wireless meteorological station at NPP C-GRAV site: 1-hour summary data: 2013 - ongoing

description: Hourly summary data at NPP C-GRAV met station. Average/maximum/minimum air temperature; average relative humidity and wind direction; average/maximum wind speed. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP C-GRAV site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1732559
title: Materials Data on CaSi2SnO6 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: 10.17188/1732560
title: Materials Data on KAsO3 by Materials Project

description: KAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All K–O bond lengths are 2.72 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.92 Å. O2- is bonded to four equivalent K1+ and two equivalent As5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4As2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1732561
title: Materials Data on K3ClO by Materials Project

description: K3OCl is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are two shorter (3.54 Å) and two longer (3.87 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Cl bond distances ranging from 3.57–3.87 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) K–O bond lengths. There are two shorter (3.59 Å) and two longer (3.81 Å) K–Cl bond lengths. O2- is bonded to six K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent ClK12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. Cl1- is bonded to twelve K1+ atoms to form distorted ClK12 cuboctahedra that share corners with twelve equivalent ClK12 cuboctahedra, faces with six equivalent ClK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.
DOI: 10.17188/1732562
title: Materials Data on Na3Ni2P2(CO7)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: 10.17188/1732563
title: Materials Data on CaMn2(P2O7)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: 10.17188/1732564
title: Materials Data on TiCrAgS4 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: 10.17188/1732565
title: Materials Data on Mn3N4 by Materials Project

description: Mn3N4 is Corundum-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with four equivalent MnN6 octahedra, corners with two equivalent MnN4 tetrahedra, edges with four MnN6 octahedra, and edges with two equivalent MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.95 Å) and four longer (2.00 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with eight MnN6 octahedra, corners with four equivalent MnN4 tetrahedra, edges with two equivalent MnN6 octahedra, and an edgeedge with one MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–N bond distances ranging from 1.96–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mn–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Mn4+ atoms to form distorted corner-sharing NMn4 trigonal pyramids. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Mn4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Mn4+ atoms.
DOI: 10.17188/1732566
title: Materials Data on ErB4Mo by Materials Project

description: ErMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.66–2.81 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.36–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Mo3+, and three B+1.50- atoms.