cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730154
title: Materials Data on K3VPCO7 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: 10.17188/1730156
title: Materials Data on TiNbOs2 by Materials Project

description: TiNbOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiNbOs2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Ti–Os bond lengths are 2.31 Å. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.32 Å. Os2- is bonded in a linear geometry to one Ti2+ and one Nb2+ atom.
DOI: 10.17188/1730157
title: Materials Data on Li7Mn5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730158
title: Materials Data on CdC2S2(N4Cl)2 by Materials Project

description: Cd(N2Cl)2(CN2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four amino-isothiocyanate molecules and two Cd(N2Cl)2 clusters. In each Cd(N2Cl)2 cluster, Cd2+ is bonded in a 2-coordinate geometry to two equivalent N+0.50- and two equivalent Cl1- atoms. Both Cd–N bond lengths are 3.01 Å. Both Cd–Cl bond lengths are 2.31 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one N+0.50- atom. The N–N bond length is 1.11 Å. In the second N+0.50- site, N+0.50- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one N+0.50- atom. Cl1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1730160
title: Materials Data on Si2Bi2Rh3 by Materials Project

description: Rh3Si2Bi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.40 Å. There are two shorter (2.83 Å) and two longer (2.85 Å) Rh–Bi bond lengths. In the second Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.39 Å. There are a spread of Rh–Bi bond distances ranging from 2.88–3.03 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.44 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Rh–Bi bond lengths. Si is bonded in a 5-coordinate geometry to three Rh and one Bi atom. The Si–Bi bond length is 3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Rh atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Rh and two equivalent Si atoms.
DOI: 10.17188/1730161
title: Materials Data on SrLaCuRuO6 by Materials Project

description: SrLaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ru–O bond distances ranging from 1.96–1.99 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom.
DOI: 10.17188/1730162
title: Materials Data on NaHoTi2O6 by Materials Project

description: NaHoTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.68 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ho3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ho3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ho3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ho3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1730163
title: Materials Data on Zr2FeCo3 by Materials Project

description: Zr2FeCo3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Co atoms. All Zr–Fe bond lengths are 2.93 Å. There are three shorter (2.84 Å) and six longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr and six equivalent Co atoms to form FeZr6Co6 cuboctahedra that share corners with six equivalent FeZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.44 Å. Co is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form CoZr6Fe2Co4 cuboctahedra that share corners with four equivalent FeZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent CoZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Fe2Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å.
DOI: 10.17188/1730165
title: Materials Data on NaGe2Pd3 by Materials Project

description: NaPd3Ge2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to six Pd and four equivalent Ge atoms. There are four shorter (3.14 Å) and two longer (3.26 Å) Na–Pd bond lengths. There are two shorter (3.31 Å) and two longer (3.39 Å) Na–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.57 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Pd–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Na, six Pd, and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1730166
title: Materials Data on Fe2H11(SeO5)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: 10.17188/1730167
title: Materials Data on Y2MgHg by Materials Project

description: MgY2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Hg ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.37 Å. Y is bonded in a linear geometry to one Mg and one Hg atom. The Y–Hg bond length is 3.01 Å. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1730168
title: Materials Data on Co7O12 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: 10.17188/1730169
title: Materials Data on CaH2Pd by Materials Project

description: CaPdH2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent H atoms. All Ca–H bond lengths are 2.58 Å. Pd is bonded in a square co-planar geometry to four equivalent H atoms. All Pd–H bond lengths are 1.86 Å. H is bonded to four equivalent Ca and two equivalent Pd atoms to form a mixture of edge, corner, and face-sharing HCa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1730170
title: Materials Data on NdGa3Cu by Materials Project

description: NdCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Nd–Cu bond lengths are 3.38 Å. There are eight shorter (3.22 Å) and four longer (3.38 Å) Nd–Ga bond lengths. Cu is bonded to four equivalent Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.97 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Cu, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Cu, and four equivalent Ga atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Cu4 cuboctahedra, edges with two equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1730171
title: Materials Data on NiP4O11 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: 10.17188/1730172
title: Materials Data on Sm2TiCuO6 by Materials Project

description: Sm2TiCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Cu–O bond distances ranging from 1.98–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OSm2TiCu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ti4+, and one Cu2+ atom.
DOI: 10.17188/1730173
title: Materials Data on SrPPt by Materials Project

description: SrPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Pt and six equivalent P atoms to form a mixture of edge and face-sharing SrP6Pt6 cuboctahedra. All Sr–Pt bond lengths are 3.29 Å. All Sr–P bond lengths are 3.29 Å. Pt is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent P atoms. All Pt–P bond lengths are 2.39 Å. P is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Pt atoms.
DOI: 10.6073/pasta/f6d3014f123a1b70cd774cd6fb7d3cf3
title: Jornada Basin LTER: Wireless meteorological station at NPP C-SAND site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP C-SAND met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes at an automated meteorological station installed at Jornada LTER NPP C-SAND site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1730174
title: Materials Data on Li2TiFeO4 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: 10.17188/1730176
title: Materials Data on Ba2TaFeO6 by Materials Project

description: Ba2TaFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.90 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Fe3+ atom.
DOI: 10.17188/1730177
title: Materials Data on NaEu(ReO5)4 by Materials Project

description: NaEu(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.57 Å) and four longer (2.69 Å) Na–O bond lengths. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.39 Å) Eu–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.80 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Eu atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Eu and one Re atom.
DOI: 10.17188/1730178
title: Materials Data on HeSiO2 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: 10.17188/1730180
title: Materials Data on Zr2Pb2O5 by Materials Project

description: Zr2Pb2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to five O2- atoms to form corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.00–2.15 Å. In the second Zr3+ site, Zr3+ is bonded to five O2- atoms to form corner-sharing ZrO5 square pyramids. There are a spread of Zr–O bond distances ranging from 1.98–2.28 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Zr3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Zr3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr3+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zr3+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1730181
title: Materials Data on Bi17W3O34 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: 10.17188/1730182
title: Materials Data on CsMnAs by Materials Project

description: CsMnAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CsMnAs sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Cs–As bond lengths are 3.62 Å. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.61 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1730183
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.28 Å) and one longer (2.55 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.25 Å) and three longer (2.37 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.53 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent AlS4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.30 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with six SAlZn3 tetrahedra, corners with six equivalent SAl3Zn trigonal pyramids, and edges with three equivalent SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing SAl3Zn tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form SAlZn3 tetrahedra that share corners with six equivalent SAlZn3 tetrahedra and corners with three equivalent SAl3Zn trigonal pyramids.
DOI: 10.17188/1730184
title: Materials Data on LaSi2Rh3 by Materials Project

description: LaRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent La, twelve Rh, and six equivalent Si atoms. Both La–La bond lengths are 3.63 Å. There are a spread of La–Rh bond distances ranging from 3.14–3.60 Å. There are a spread of La–Si bond distances ranging from 3.24–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Si atoms. All Rh–Si bond lengths are 2.49 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent La and four equivalent Si atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) Rh–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent La and six Rh atoms.
DOI: 10.17188/1730185
title: Materials Data on U3NO23 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