cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6073/pasta/ad820945c0ff16255e5360e6d311d9ad
title: Jornada Basin LTER: Wireless meteorological station at NPP C-GRAV site: 30-minute summary data: 2013 - ongoing

description: 30-minute summary data at NPP C-GRAV met station. Average air temperature, relative humidity, wind speed and wind direction 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: 10.17188/1732617
title: Materials Data on Na3TmCl6 by Materials Project

description: (Na)2NaTmCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight natrium molecules and one NaTmCl6 framework. In the NaTmCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.58 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Tm3+ atom.
DOI: 10.17188/1732618
title: Materials Data on NaSr2CrF8 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: 10.17188/1732619
title: Materials Data on MnCrB2 by Materials Project

description: (MnCr)B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cr4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.17–2.23 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.16–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Cr4+, four equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Cr4+, three equivalent Mn2+, and two equivalent B3- atoms.
DOI: 10.17188/1732621
title: Materials Data on CaMnBe2Si5W2O15 by Materials Project

description: CaBe2W2MnSi5O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.30 Å) Ca–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Be–O bond distances ranging from 1.58–1.74 Å. W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are three inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Be2+, one Mn2+, and one Si+2.40+ atom to form distorted corner-sharing OCaMnBeSi trigonal pyramids. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one W5+, and one Si+2.40+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+, one Mn2+, and one Si+2.40+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms.
DOI: 10.17188/1732622
title: Materials Data on GdSnGe by Materials Project

description: GdSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.28 Å) and two longer (3.36 Å) Gd–Sn bond lengths. There are four shorter (3.08 Å) and two longer (3.25 Å) Gd–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.00 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Gd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.
DOI: 10.17188/1732623
title: Materials Data on Ca3Os3N5 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: 10.17188/1732624
title: Materials Data on Y2NiRh by Materials Project

description: Y2RhNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhNi ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Ni atom. The Y–Rh bond length is 2.45 Å. The Y–Ni bond length is 2.52 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Ni is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1732625
title: Materials Data on FeSiMo by Materials Project

description: FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.69–2.80 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are six shorter (2.75 Å) and one longer (2.78 Å) Mo–Si bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe2+ and four Si4- atoms. Both Fe–Fe bond lengths are 2.40 Å. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.35 Å) and one longer (2.45 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Fe2+ atoms to form SiFe6Mo6 cuboctahedra that share corners with fourteen SiFe6Mo6 cuboctahedra, edges with six SiFe6Mo6 cuboctahedra, and faces with four equivalent SiFe2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with eight SiFe6Mo6 cuboctahedra, edges with two equivalent SiFe2Si4Mo6 cuboctahedra, and faces with ten SiFe6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.38–2.43 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four equivalent Si4- atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with six SiFe6Mo6 cuboctahedra, edges with six SiFe6Mo6 cuboctahedra, and faces with eight equivalent SiFe2Si4Mo6 cuboctahedra.
DOI: 10.17188/1732626
title: Materials Data on PmEuRh2 by Materials Project

description: EuPmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 3.04 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pm atoms.
DOI: 10.17188/1732627
title: Materials Data on Ba7Cd31 by Materials Project

description: Ba7Cd31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.98 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.63–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.91 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to fifteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.71 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four Ba and four Cd atoms. There are two shorter (2.99 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the third Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to three Ba and six Cd atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.18 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.09 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ba and eight Cd atoms. Both Cd–Cd bond lengths are 3.45 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to four Ba and seven Cd atoms.
DOI: 10.17188/1732628
title: Materials Data on NaH24Ru(C2N5)4 by Materials Project

description: NaRuN18(N(CH3)4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one NaRuN18 framework. In the NaRuN18 framework, Na1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Na–N bond lengths are 2.76 Å. Ru3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ru–N bond lengths are 2.08 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one N3- atom. The N–N bond length is 1.20 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.18 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Na1+ and one N3- atom.
DOI: 10.17188/1732629
title: Materials Data on Li7(NiO2)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: 10.17188/1732630
title: Materials Data on Ba2CuSe2F by Materials Project

description: Ba2CuSe2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba2CuSe2F ribbon oriented in the (0, 0, 1) direction. Ba2+ is bonded in a linear geometry to one Se2- and one F1- atom. The Ba–Se bond length is 2.92 Å. The Ba–F bond length is 2.50 Å. Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.20 Å. Se2- is bonded in a linear geometry to one Ba2+ and one Cu1+ atom. F1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1732631
title: Materials Data on K3Au3Br8 by Materials Project

description: K3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.84 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.83 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.50–3.32 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–3.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted edge and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.
DOI: 10.17188/1732632
title: Materials Data on VSO4 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: 10.17188/1732633
title: Materials Data on CaSiBO5 by Materials Project

description: CaBSiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.
DOI: 10.17188/1732634
title: Materials Data on KRuN 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: 10.6073/pasta/a7420c67ae022460597d2bfe6ca04ee0
title: Jornada Basin LTER: Wireless meteorological station at NPP C-GRAV site: Daily summary data: 2013 - ongoing

description: Daily summary data at NPP C-GRAV met station. Average/maximum/minimum air temperature; average/maximum relative humidity and wind speed and average wind direction. 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: 10.17188/1732635
title: Materials Data on Co6W20C7 by Materials Project

description: C7Co6W20 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three Co and three C atoms. There are two shorter (2.79 Å) and one longer (2.84 Å) W–Co bond lengths. There are two shorter (2.17 Å) and one longer (2.26 Å) W–C bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to three Co and two equivalent C atoms. There are two shorter (2.75 Å) and one longer (2.80 Å) W–Co bond lengths. Both W–C bond lengths are 2.14 Å. In the third W site, W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co and two equivalent C atoms. Both W–Co bond lengths are 2.62 Å. Both W–C bond lengths are 2.08 Å. In the fourth W site, W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co and two equivalent C atoms. Both W–Co bond lengths are 2.63 Å. Both W–C bond lengths are 2.09 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.48 Å) and three longer (2.49 Å) W–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to ten W and two equivalent Co atoms to form distorted CoCo2W10 cuboctahedra that share corners with two equivalent CoCo2W10 cuboctahedra, corners with four equivalent CW6 octahedra, faces with two equivalent CoCo2W10 cuboctahedra, and faces with four equivalent CW6 octahedra. The corner-sharing octahedral tilt angles are 39°. Both Co–Co bond lengths are 2.63 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to ten W and two equivalent Co atoms. Both Co–Co bond lengths are 2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six equivalent W atoms. In the second C site, C is bonded to six W atoms to form CW6 octahedra that share corners with two equivalent CoCo2W10 cuboctahedra, corners with six equivalent CW6 octahedra, and faces with two equivalent CoCo2W10 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–50°.
DOI: 10.17188/1732636
title: Materials Data on Sr3Ca6V7BiO28 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: 10.17188/1732637
title: Materials Data on Ta3SiNi8 by Materials Project

description: Ta3Ni8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to twelve Ni and three equivalent Si atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.82 Å. All Ta–Si bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ta–Ni bond distances ranging from 2.74–2.79 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ni and one Si atom. There are a spread of Ta–Ni bond distances ranging from 2.69–2.92 Å. The Ta–Si bond length is 2.91 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ta, six Ni, and three equivalent Si atoms to form NiTa3Si3Ni6 cuboctahedra that share corners with twelve NiTa4Si2Ni6 cuboctahedra, edges with six equivalent NiTa3Si3Ni6 cuboctahedra, and faces with twenty NiTa6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.76 Å. In the second Ni site, Ni is bonded to six Ta and six Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve NiTa5SiNi6 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with twenty NiTa3Si3Ni6 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.38 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Si atoms to form distorted NiTa4Si2Ni6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.91 Å. In the fourth Ni site, Ni is bonded to five Ta, six Ni, and one Si atom to form NiTa5SiNi6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.56 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Ni atoms.
DOI: 10.17188/1732638
title: Materials Data on Np2C3 by Materials Project

description: Np2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Np3+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. There are three shorter (2.44 Å) and three longer (2.53 Å) Np–C bond lengths. C2- is bonded to four equivalent Np3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CNp4C trigonal bipyramids. The C–C bond length is 1.42 Å.
DOI: 10.17188/1732639
title: Materials Data on LiSm4Tm4O12 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