cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663654
title: Materials Data on Ca2Al3Si3O13 by Materials Project

description: Ca2Al3Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.75–1.83 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.
DOI: 10.17188/1663655
title: Materials Data on ZrTc2 by Materials Project

description: ZrTc2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Zr–Tc bond distances ranging from 3.06–3.12 Å. There are three inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.69 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.53–2.69 Å. In the third Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra.
DOI: 10.17188/1663656
title: Materials Data on Yb5(Ni2Ge5)2 by Materials Project

description: Yb5(Ni2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Ge atoms. All Yb–Ni bond lengths are 3.19 Å. There are eight shorter (2.94 Å) and four longer (3.20 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Ge atoms to form distorted face-sharing YbNi4Ge8 cuboctahedra. All Yb–Ni bond lengths are 3.01 Å. There are a spread of Yb–Ge bond distances ranging from 2.92–3.06 Å. In the third Yb site, Yb is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.31 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Ge atoms. There are one shorter (2.72 Å) and two longer (2.93 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, two equivalent Ni, and four Ge atoms. Both Ge–Ge bond lengths are 2.92 Å.
DOI: 10.17188/1663657
title: Materials Data on Na2Mg(SO6)2 by Materials Project

description: Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.97 Å. Mg is bonded in a distorted square co-planar geometry to six O atoms. There are four shorter (2.02 Å) and two longer (2.62 Å) Mg–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one O atom.
DOI: 10.17188/1663658
title: Materials Data on CrFeS4 by Materials Project

description: CrFeS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr5+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with two equivalent CrS6 octahedra. There are two shorter (2.33 Å) and four longer (2.36 Å) Cr–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are two shorter (2.04 Å) and two longer (2.15 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cr5+ and one Fe3+ atom.
DOI: 10.17188/1663660
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Sb4 tetrahedra. All Mg–Sb bond lengths are 3.16 Å. Sb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1663661
title: Materials Data on Y2HgAu by Materials Project

description: Y2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Hg atom. The Y–Au bond length is 2.84 Å. The Y–Hg bond length is 3.06 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1663662
title: Materials Data on BaAmO3 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: 10.17188/1663663
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two MgMg3Zn3 cuboctahedra. All Mg–Zn bond lengths are 2.92 Å. In the third Mg site, Mg is bonded to six equivalent Zn atoms to form distorted MgZn6 cuboctahedra that share corners with twelve equivalent MgMg3Zn3 cuboctahedra, edges with six equivalent MgZn6 cuboctahedra, and faces with two equivalent MgMg3Zn3 cuboctahedra. All Mg–Zn bond lengths are 2.92 Å. Zn is bonded in a 12-coordinate geometry to six Mg atoms.
DOI: 10.17188/1663664
title: Materials Data on MnCuNiSn by Materials Project

description: NiCuMnSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ni, four equivalent Cu, and six equivalent Sn atoms. All Mn–Ni bond lengths are 2.65 Å. All Mn–Cu bond lengths are 2.65 Å. All Mn–Sn bond lengths are 3.06 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.65 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.65 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn, four equivalent Ni, and four equivalent Cu atoms.
DOI: 10.17188/1663665
title: Materials Data on ZnP3C4NO12 by Materials Project

description: CZn(PO4)3C3N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one Zn(PO4)3 cluster. In the Zn(PO4)3 cluster, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1663666
title: Materials Data on K2NaHg by Materials Project

description: K2NaHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two K2NaHg ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to one Na and one Hg atom. The K–Na bond length is 3.69 Å. The K–Hg bond length is 3.64 Å. Na is bonded in a linear geometry to two equivalent K atoms. Hg is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1663667
title: Materials Data on MgH8C3(NO3)2 by Materials Project

description: MgH3(CO2)3NH3NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one MgH3(CO2)3 framework. In the MgH3(CO2)3 framework, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom.
DOI: 10.17188/1663668
title: Materials Data on AlBi3 by Materials Project

description: AlBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to twelve equivalent Bi atoms to form distorted AlBi12 cuboctahedra that share corners with twelve equivalent AlBi12 cuboctahedra, edges with twenty-four equivalent BiAl4Bi8 cuboctahedra, faces with six equivalent AlBi12 cuboctahedra, and faces with twelve equivalent BiAl4Bi8 cuboctahedra. All Al–Bi bond lengths are 3.46 Å. Bi is bonded to four equivalent Al and eight equivalent Bi atoms to form distorted BiAl4Bi8 cuboctahedra that share corners with twelve equivalent BiAl4Bi8 cuboctahedra, edges with eight equivalent AlBi12 cuboctahedra, edges with sixteen equivalent BiAl4Bi8 cuboctahedra, faces with four equivalent AlBi12 cuboctahedra, and faces with fourteen equivalent BiAl4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.46 Å.
DOI: 10.17188/1663669
title: Materials Data on Ti2CrCo by Materials Project

description: Ti2CrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2CrCo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Cr and one Co atom. The Ti–Cr bond length is 2.89 Å. The Ti–Co bond length is 2.06 Å. Cr is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1663670
title: Materials Data on HfAu by Materials Project

description: AuHf crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two AuHf clusters. Hf is bonded in a distorted single-bond geometry to one Au atom. The Hf–Au bond length is 2.70 Å. Au is bonded in a distorted single-bond geometry to one Hf atom.
DOI: 10.17188/1663671
title: Materials Data on Gd(Fe5Si)2 by Materials Project

description: Gd(Fe5Si)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Gd–Fe bond distances ranging from 2.95–3.18 Å. All Gd–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. Both Fe–Si bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.65 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, eight Fe, and two equivalent Si atoms to form distorted FeGd2Fe8Si2 cuboctahedra that share corners with four equivalent SiGd2Fe10 cuboctahedra, corners with ten equivalent FeGd2Fe8Si2 cuboctahedra, edges with two equivalent SiGd2Fe10 cuboctahedra, edges with four equivalent FeGd2Fe8Si2 cuboctahedra, faces with four equivalent SiGd2Fe10 cuboctahedra, and faces with six equivalent FeGd2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Gd and ten Fe atoms to form distorted SiGd2Fe10 cuboctahedra that share corners with six equivalent SiGd2Fe10 cuboctahedra, corners with eight equivalent FeGd2Fe8Si2 cuboctahedra, edges with three equivalent SiGd2Fe10 cuboctahedra, edges with four equivalent FeGd2Fe8Si2 cuboctahedra, a faceface with one SiGd2Fe10 cuboctahedra, and faces with eight equivalent FeGd2Fe8Si2 cuboctahedra.
DOI: 10.17188/1663672
title: Materials Data on TaPS by Materials Project

description: TaPS crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent S2- atoms. All Ta–P bond lengths are 2.58 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Ta–S bond lengths. P3- is bonded in a 6-coordinate geometry to four equivalent Ta5+ and two equivalent P3- atoms. There are one shorter (2.24 Å) and one longer (2.50 Å) P–P bond lengths. S2- is bonded to four equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing STa4 tetrahedra.
DOI: 10.17188/1663674
title: Materials Data on Si2TcRh 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: 10.17188/1663675
title: Materials Data on CoBO3 by Materials Project

description: CoBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co3+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Co–O bond lengths are 2.37 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.68 Å. O2- is bonded in a distorted linear geometry to four equivalent Co3+ and two equivalent B3+ atoms.
DOI: 10.17188/1663676
title: Materials Data on Rb2Np2O5 by Materials Project

description: Rb2Np2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent NpO5 square pyramids. There are four shorter (3.08 Å) and eight longer (3.21 Å) Rb–O bond lengths. Np4+ is bonded to five O2- atoms to form NpO5 square pyramids that share corners with five equivalent NpO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.15 Å) and four longer (2.19 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Np4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Np4+ atoms.
DOI: 10.17188/1663677
title: Materials Data on Nb2Ru by Materials Project

description: Nb2Ru crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Nb2Ru ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.69 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Nb atoms.
DOI: 10.17188/1663679
title: Materials Data on CuGeN2 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: 10.17188/1663680
title: Materials Data on Li2Fe3CoO8 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