cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712316
title: Materials Data on Ba2V3InO11 by Materials Project

description: Ba2V3InO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.18 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one InO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one InO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.09–2.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent In3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one In3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent In3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one In3+ atom.
DOI: 10.17188/1712317
title: Materials Data on Li2NiSnO4 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: 10.17188/1712319
title: Materials Data on Sn(C4N3)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: 10.17188/1712320
title: Materials Data on Cs2LiBiF6 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: 10.17188/1712321
title: Materials Data on MgMo2(NO5)2 by Materials Project

description: Mg(MoO5)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and two Mg(MoO5)2 sheets oriented in the (0, 1, 0) direction. In each Mg(MoO5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.44 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mo–O bond distances ranging from 1.71–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one O2- atom.
DOI: 10.17188/1712322
title: Materials Data on Li3Mn(BO3)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: 10.17188/1712323
title: Materials Data on Si2H2O3 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: 10.17188/1712324
title: Materials Data on GaN by Materials Project

description: GaN is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two GaN sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form corner-sharing GaN4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.00 Å) Ga–N bond length. In the second Ga3+ site, Ga3+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.94 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra.
DOI: 10.17188/1712325
title: Materials Data on ZnSi4WO10 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: 10.17188/1712326
title: Materials Data on Li2Cr3NiO8 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: 10.17188/1712327
title: Materials Data on Li2TiFe2O5 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: 10.17188/1712328
title: Materials Data on Cr4GaCuS8 by Materials Project

description: Cr4CuGaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.31 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SCr3Ga trigonal pyramids.
DOI: 10.17188/1712329
title: Materials Data on PuB4Os by Materials Project

description: PuOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1712330
title: Materials Data on Ce2Y(AlPd)3 by Materials Project

description: Ce2Y(PdAl)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.04 Å. Y is bonded in a 5-coordinate geometry to five Pd atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Y, and three Al atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, one Y, and six Al atoms. There are four shorter (2.66 Å) and two longer (2.67 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms.
DOI: 10.17188/1712331
title: Materials Data on LiMnPCO7 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: 10.17188/1712333
title: Materials Data on V2CrS4 by Materials Project

description: V2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are two shorter (2.39 Å) and four longer (2.43 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Cr3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1712334
title: Materials Data on Cs2AgAuF6 by Materials Project

description: Cs2AuAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.22 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.24 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.31 Å. F1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing FCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1712335
title: Materials Data on Ba2SmGaTe5 by Materials Project

description: Ba2SmGaTe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.52–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.93 Å. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share edges with two equivalent SmTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent SmTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing TeBa4Ga square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Sm3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Ga3+ atom.
DOI: 10.17188/1712337
title: Materials Data on K3InCl6 by Materials Project

description: K3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.90 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.97 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to five K1+ and one In3+ atom.
DOI: 10.17188/1712339
title: Materials Data on Cu2NiSb by Materials Project

description: NiCu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent Sb3- atoms to form distorted NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent CuSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 3.06 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent CuSb4 tetrahedra, edges with six equivalent CuSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.65 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Ni1+ and eight equivalent Cu1+ atoms.
DOI: 10.17188/1712340
title: Materials Data on TaFeAs by Materials Project

description: TaFeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent As atoms. There are a spread of Ta–Fe bond distances ranging from 2.82–2.96 Å. There are a spread of Ta–As bond distances ranging from 2.65–2.69 Å. Fe is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent As atoms. There are a spread of Fe–As bond distances ranging from 2.35–2.41 Å. As is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Fe atoms.
DOI: 10.17188/1712341
title: Materials Data on Ti21Mn25 by Materials Project

description: Ti21Mn25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ti and four Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–2.93 Å. There are two shorter (2.62 Å) and two longer (2.67 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and seven Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.78–3.22 Å. There are a spread of Ti–Mn bond distances ranging from 2.64–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.73–2.88 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and eight Mn atoms. There are one shorter (2.67 Å) and one longer (2.79 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.65–2.94 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve MnTi6Mn6 cuboctahedra, edges with four equivalent MnTi7Mn5 cuboctahedra, and faces with sixteen MnTi6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.34–2.47 Å. In the second Mn site, Mn is bonded to seven Ti and five Mn atoms to form a mixture of edge, face, and corner-sharing MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.44 Å. In the third Mn site, Mn is bonded to eight Ti and four Mn atoms to form MnTi8Mn4 cuboctahedra that share corners with eight MnTi7Mn5 cuboctahedra, edges with two equivalent MnTi8Mn4 cuboctahedra, and faces with eight MnTi7Mn5 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. In the fourth Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with eleven MnTi6Mn6 cuboctahedra, edges with three MnTi7Mn5 cuboctahedra, and faces with thirteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.35 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to seven Ti and five Mn atoms. The Mn–Mn bond length is 2.37 Å. In the sixth Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share edges with six equivalent MnTi7Mn5 cuboctahedra and faces with twenty MnTi6Mn6 cuboctahedra.
DOI: 10.17188/1712342
title: Materials Data on KNdH6C4O11 by Materials Project

description: KNdH4(C2O5)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one KNdH4(C2O5)2 framework. In the KNdH4(C2O5)2 framework, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.59 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom.
DOI: 10.17188/1712343
title: Materials Data on Li2(NiO2)21 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