cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733660
title: Materials Data on Li4Fe(WO4)3 by Materials Project

description: Li4Fe(WO4)3 is Sylvanite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.87–2.11 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.86–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms.
DOI: 10.6073/pasta/8dfc5fd3bae917fd8b19f4b2e7b2b802
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 11 meteorological station: 5-minute summary wind and air temperature data: 2013 - ongoing

description: This data package contains 5-minute air temperature and wind summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-11 met station. Average air temperature, wind speed, and wind direction are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. This is a subset of baseline weather data collected at the 15 Jornada Basin LTER CSIS study blocks, New Mexico. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1733661
title: Materials Data on Zr6Co2O by Materials Project

description: Zr6Co2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr6Co2O sheet oriented in the (0, 0, 1) direction. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.73 Å. Both Zr–O bond lengths are 2.18 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.11 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.07 Å. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.62 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.58 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to four Zr atoms to form corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1733662
title: Materials Data on TbAlFe by Materials Project

description: TbFeAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Tb, seven Fe, and five Al atoms. There are a spread of Tb–Tb bond distances ranging from 3.19–3.30 Å. There are a spread of Tb–Fe bond distances ranging from 3.11–3.20 Å. All Tb–Al bond lengths are 3.14 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Tb, five Fe, and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.28 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.24 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al2Fe4 cuboctahedra, corners with eight AlTb6Fe6 cuboctahedra, edges with six equivalent FeTb6Al4Fe2 cuboctahedra, faces with eight FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.59–2.74 Å. In the second Fe site, Fe is bonded to six Tb, four Fe, and two equivalent Al atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al2Fe4 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with eight AlTb6Fe6 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are one shorter (2.63 Å) and one longer (2.80 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Tb and six Fe atoms to form AlTb6Fe6 cuboctahedra that share corners with four equivalent FeTb6Al4Fe2 cuboctahedra, corners with fourteen AlTb6Fe6 cuboctahedra, edges with six AlTb6Fe6 cuboctahedra, faces with four equivalent AlTb6Al4Fe2 cuboctahedra, and faces with fourteen FeTb6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with eight AlTb6Fe6 cuboctahedra, corners with ten FeTb6Al4Fe2 cuboctahedra, edges with two equivalent AlTb6Al4Fe2 cuboctahedra, edges with four equivalent FeTb6Al2Fe4 cuboctahedra, faces with eight FeTb6Al4Fe2 cuboctahedra, and faces with ten AlTb6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.64–2.78 Å. In the third Al site, Al is bonded to six Tb, two equivalent Fe, and four equivalent Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six AlTb6Fe6 cuboctahedra, corners with twelve FeTb6Al4Fe2 cuboctahedra, edges with six AlTb6Fe6 cuboctahedra, faces with eight equivalent AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra.
DOI: 10.17188/1733663
title: Materials Data on Zn2Ni21B20 by Materials Project

description: Ni21Zn2B20 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of one Ni21B20 framework and four zinc molecules. In the Ni21B20 framework, there are six inequivalent Ni+1.81+ sites. In the first Ni+1.81+ site, Ni+1.81+ is bonded in a 6-coordinate geometry to six B+2.10- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.18 Å. In the second Ni+1.81+ site, Ni+1.81+ is bonded in a 8-coordinate geometry to eight B+2.10- atoms. There are six shorter (2.15 Å) and two longer (2.21 Å) Ni–B bond lengths. In the third Ni+1.81+ site, Ni+1.81+ is bonded to six B+2.10- atoms to form distorted NiB6 octahedra that share corners with four equivalent NiB6 octahedra and edges with two equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two shorter (2.11 Å) and four longer (2.29 Å) Ni–B bond lengths. In the fourth Ni+1.81+ site, Ni+1.81+ is bonded to four equivalent B+2.10- atoms to form distorted edge-sharing NiB4 tetrahedra. All Ni–B bond lengths are 1.99 Å. In the fifth Ni+1.81+ site, Ni+1.81+ is bonded in a square co-planar geometry to four equivalent B+2.10- atoms. All Ni–B bond lengths are 2.06 Å. In the sixth Ni+1.81+ site, Ni+1.81+ is bonded in a 8-coordinate geometry to eight B+2.10- atoms. There are four shorter (2.14 Å) and four longer (2.16 Å) Ni–B bond lengths. There are three inequivalent B+2.10- sites. In the first B+2.10- site, B+2.10- is bonded in a 9-coordinate geometry to seven Ni+1.81+ and two equivalent B+2.10- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.10- site, B+2.10- is bonded in a 9-coordinate geometry to six Ni+1.81+ and three B+2.10- atoms. The B–B bond length is 1.77 Å. In the third B+2.10- site, B+2.10- is bonded in a 9-coordinate geometry to seven Ni+1.81+ and two equivalent B+2.10- atoms.
DOI: 10.17188/1733664
title: Materials Data on Li(FeO2)2 by Materials Project

description: Li(FeO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms.
DOI: 10.17188/1733665
title: Materials Data on YEr3Fe34 by Materials Project

description: Er3YFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.94–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.26 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.27 Å. Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the fourth Fe site, Fe is bonded to two Er, one Y, and nine Fe atoms to form distorted FeYEr2Fe9 cuboctahedra that share corners with fifteen FeYEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeYEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Y, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeYErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.
DOI: 10.17188/1733667
title: Materials Data on KRb2IrF6 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: 10.17188/1733668
title: Materials Data on Sr3Zr3N5 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: 10.17188/1733669
title: Materials Data on MgMn4O6 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: 10.17188/1733670
title: Materials Data on Mn12Pt4N by Materials Project

description: Mn12Pt4N crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to two equivalent Mn, four Pt, and one N atom. Both Mn–Mn bond lengths are 2.79 Å. There are a spread of Mn–Pt bond distances ranging from 2.60–2.67 Å. The Mn–N bond length is 1.94 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.35–2.81 Å. There are a spread of Mn–Pt bond distances ranging from 2.63–2.68 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.39–2.87 Å. There are a spread of Mn–Pt bond distances ranging from 2.58–2.67 Å. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, four Pt, and one N atom. There are a spread of Mn–Pt bond distances ranging from 2.58–2.76 Å. The Mn–N bond length is 1.91 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, corners with two equivalent NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and faces with two equivalent NMn6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, a cornercorner with one NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and a faceface with one NMn6 octahedra. The corner-sharing octahedral tilt angles are 17°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six PtMn12 cuboctahedra and faces with six PtMn12 cuboctahedra.
DOI: 10.17188/1733671
title: Materials Data on BaNb2V2O11 by Materials Project

description: BaNb2V2O11 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent NbO6 octahedra. There are six shorter (2.90 Å) and six longer (3.28 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.93 Å) and three longer (2.08 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom.
DOI: 10.17188/1733672
title: Materials Data on ZrTiS4 by Materials Project

description: ZrS2TiS2 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction and one ZrS2 sheet oriented in the (0, 0, 1) direction. In the TiS2 sheet, Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the ZrS2 sheet, Zr4+ is bonded to six equivalent S2- atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.56 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1733673
title: Materials Data on Ho3Sc2Al3O12 by Materials Project

description: Ho3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Ho–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1733674
title: Materials Data on Pu3Br by Materials Project

description: Pu3Br is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a square co-planar geometry to four equivalent Br atoms. All Pu–Br bond lengths are 3.38 Å. Br is bonded to twelve equivalent Pu atoms to form a mixture of corner and face-sharing BrPu12 cuboctahedra.
DOI: 10.17188/1733675
title: Materials Data on Li3MnV(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1733676
title: Materials Data on MnP2O7 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: 10.17188/1733677
title: Materials Data on NaNd(WO4)2 by Materials Project

description: NaNdW2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.58 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Nd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one W6+ atom.
DOI: 10.17188/1733678
title: Materials Data on K3Cd by Materials Project

description: K3Cd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Cd atoms. All K–K bond lengths are 4.16 Å. All K–Cd bond lengths are 4.16 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1733679
title: Materials Data on Mn2CuO4 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