cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733018
title: Materials Data on Cu2PO5 by Materials Project

description: Cu2PO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Cu–O bond distances ranging from 1.83–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.50+ and one P5+ atom.
DOI: 10.17188/1733019
title: Materials Data on Ca3Y9Al18CrSiO48 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: 10.17188/1733020
title: Materials Data on PrGaCo by Materials Project

description: PrCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.96–3.24 Å. There are a spread of Pr–Ga bond distances ranging from 3.10–3.23 Å. Co is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Ga atoms. There are three shorter (2.58 Å) and one longer (2.59 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Co atoms.
DOI: 10.17188/1733021
title: Materials Data on TiBeB by Materials Project

description: BeTiB crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a trigonal planar geometry to six equivalent Ti and three equivalent B atoms. All Be–Ti bond lengths are 2.46 Å. All Be–B bond lengths are 1.89 Å. Ti is bonded to six equivalent Be and six equivalent B atoms to form a mixture of edge and face-sharing TiBe6B6 cuboctahedra. All Ti–B bond lengths are 2.46 Å. B is bonded in a distorted trigonal planar geometry to three equivalent Be and six equivalent Ti atoms.
DOI: 10.17188/1733022
title: Materials Data on AgMo4H22C8(NO5)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: 10.17188/1733023
title: Materials Data on AlTl2F5 by Materials Project

description: Tl2AlF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.93–3.20 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Al–F bond distances ranging from 1.81–1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Tl1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1733024
title: Materials Data on Nd2CuTe2(SO7)2 by Materials Project

description: Nd2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1733025
title: Materials Data on TmIn2Pd by Materials Project

description: TmPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Tm–Pd bond lengths are 3.21 Å. There are four shorter (3.27 Å) and four longer (3.35 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Tm–Pd bond distances ranging from 3.05–3.68 Å. There are a spread of Tm–In bond distances ranging from 3.13–3.45 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Tm–Pd bond distances ranging from 3.03–3.27 Å. There are a spread of Tm–In bond distances ranging from 3.18–3.56 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Tm–Pd bond lengths are 2.95 Å. All Tm–In bond lengths are 3.35 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Tm and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.88 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Tm and eight In atoms. There are four shorter (2.81 Å) and four longer (2.85 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Tm and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Tm, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to two equivalent Tm and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Tm, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tm and three Pd atoms.
DOI: 10.17188/1733027
title: Materials Data on Cr2Co3N4 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: 10.17188/1733028
title: Materials Data on Na2Tm2B2TeO10 by Materials Project

description: Na2Tm2B2TeO10 crystallizes in the monoclinic P2_1/c 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 2.34–2.95 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Tm3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Tm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Tm3+, and one Te6+ atom.
DOI: 10.17188/1733029
title: Materials Data on K2NbAuF6 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: 10.17188/1733031
title: Materials Data on Cu3N4Cl4O by Materials Project

description: Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.
DOI: 10.17188/1733032
title: Materials Data on Nd4Zr3TiO14 by Materials Project

description: Nd4Zr3TiO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.59 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZrO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. All Zr–O bond lengths are 2.12 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with ten ONd4 tetrahedra and edges with three equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1733033
title: Materials Data on TcC4NO4 by Materials Project

description: (TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.
DOI: 10.17188/1733034
title: Materials Data on Sc2Ga8Co by Materials Project

description: Sc2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.93 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.86 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.86 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å.
DOI: 10.17188/1733035
title: Materials Data on Yb4Sc4Sb4O by Materials Project

description: Yb4Sc4Sb4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are four shorter (3.22 Å) and one longer (3.24 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.21 Å) and one longer (3.28 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.67 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to four equivalent Sb and two equivalent O atoms. All Sc–Sb bond lengths are 3.08 Å. Both Sc–O bond lengths are 2.24 Å. In the second Sc site, Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. O is bonded to two equivalent Yb and four equivalent Sc atoms to form corner-sharing OYb2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733037
title: Materials Data on Rb2AlTlCl6 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: 10.17188/1733038
title: Materials Data on Hf6CoSb2 by Materials Project

description: Hf6CoSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sb atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Hf–Co bond length is 3.08 Å. All Hf–Sb bond lengths are 2.97 Å. Co is bonded in a 6-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1733039
title: Materials Data on Pm2Se3 by Materials Project

description: Pm2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pm–Se bond distances ranging from 3.04–3.52 Å. In the second Pm3+ site, Pm3+ is bonded to seven Se2- atoms to form a mixture of distorted corner and edge-sharing PmSe7 pentagonal bipyramids. There are a spread of Pm–Se bond distances ranging from 2.96–3.03 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner and edge-sharing SePm5 square pyramids. In the second Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner and edge-sharing SePm5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to five Pm3+ atoms.
DOI: 10.17188/1733040
title: Materials Data on LaSm3(FeO3)4 by Materials Project

description: Sm3La(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.71 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.
DOI: 10.17188/1733041
title: Materials Data on Ni(NO3)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: 10.17188/1733042
title: Materials Data on Cr5Si3C by Materials Project

description: Cr5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 8-coordinate geometry to two equivalent Cr3+ and six equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.41 Å. All Cr–Si bond lengths are 2.43 Å. In the second Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Cr–Si bond distances ranging from 2.44–2.70 Å. Both Cr–C bond lengths are 2.00 Å. Si4- is bonded in a 9-coordinate geometry to nine Cr3+ atoms. C3- is bonded to six equivalent Cr3+ atoms to form face-sharing CCr6 octahedra.