cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685830
title: Materials Data on LiV2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1685832
title: Materials Data on IrC4 by Materials Project

description: IrC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ir4+ is bonded in a 1-coordinate geometry to sixteen equivalent C1- atoms. All Ir–C bond lengths are 2.88 Å. C1- is bonded in a 3-coordinate geometry to four equivalent Ir4+ and three equivalent C1- atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length.
DOI: 10.17188/1685833
title: Materials Data on Rb2CoO3 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: 10.17188/1685834
title: Materials Data on AgSbPbS3 by Materials Project

description: AgPbSbS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ag–S bond distances ranging from 2.80–2.90 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Pb–S bond distances ranging from 2.87–3.01 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sb–S bond distances ranging from 2.73–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.
DOI: 10.17188/1685835
title: Materials Data on LaZrNO2 by Materials Project

description: LaZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six equivalent O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.97 Å. Zr4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. N3- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing NLa2Zr2 tetrahedra. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1685836
title: Materials Data on Nd5Ga3 by Materials Project

description: Nd5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (3.15 Å) and two longer (3.65 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded to five Ga atoms to form a mixture of distorted edge, face, and corner-sharing NdGa5 trigonal bipyramids. There are three shorter (3.19 Å) and two longer (3.27 Å) Nd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Nd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Nd and one Ga atom. The Ga–Ga bond length is 2.64 Å.
DOI: 10.17188/1685837
title: Materials Data on Mg3(Al9Mo)2 by Materials Project

description: Mg3(MoAl9)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.18 Å. All Mg–Al bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.23 Å. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8Mo cuboctahedra, and faces with six equivalent AlMg3Al8Mo cuboctahedra. There are six shorter (2.61 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one Mo, and eight Al atoms to form distorted AlMg3Al8Mo cuboctahedra that share corners with fifteen equivalent AlMg3Al8Mo cuboctahedra, edges with two equivalent AlMg3Al8Mo cuboctahedra, edges with three equivalent MoAl12 cuboctahedra, a faceface with one MoAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8Mo cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.98 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and six equivalent Al atoms.
DOI: 10.17188/1685839
title: Materials Data on HfCrCuS4 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: 10.17188/1685840
title: Materials Data on Fe10O9F11 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: 10.17188/1685841
title: Materials Data on Dy3Ru by Materials Project

description: Dy3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.85–3.22 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Dy–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1685842
title: Materials Data on RbMg(ClO2)3 by Materials Project

description: RbMg(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.92–2.99 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.17 Å. There are one shorter (3.43 Å) and one longer (3.54 Å) Rb–Cl bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a square pyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.71 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.70 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.56 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a water-like geometry to one Rb and one Cl atom. The O–Cl bond length is 1.53 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.70 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.74 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.75 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.68 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Rb and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two O atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the fifth Cl site, Cl is bonded in a distorted linear geometry to two O atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to one Rb and two O atoms.
DOI: 10.17188/1685843
title: Materials Data on Li4Ti3Mn2Nb3O16 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: 10.17188/1685844
title: Materials Data on Ni2P3O11 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: 10.17188/1685845
title: Materials Data on La2Mo2O7 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: 10.17188/1685846
title: Materials Data on NbCr3(CuS4)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: 10.17188/1685847
title: Materials Data on Ba2YMoO6 by Materials Project

description: Ba2YMoO6 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 YO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.01 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.25 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Mo5+ atom.
DOI: 10.17188/1685848
title: Materials Data on Ho7PtI12 by Materials Project

description: Ho7PtI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to one Pt and five I atoms to form a mixture of distorted corner and edge-sharing HoPtI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Ho–Pt bond length is 2.71 Å. There are a spread of Ho–I bond distances ranging from 3.11–3.33 Å. In the second Ho site, Ho is bonded to six equivalent I atoms to form edge-sharing HoI6 octahedra. All Ho–I bond lengths are 3.07 Å. Pt is bonded in an octahedral geometry to six equivalent Ho atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Ho atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Ho atoms.
DOI: 10.17188/1685849
title: Materials Data on CuNi3 by Materials Project

description: Ni3Cu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Ni and two equivalent Cu atoms. There are two shorter (2.39 Å) and four longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ni atoms. All Ni–Ni bond lengths are 2.43 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.43 Å.
DOI: 10.17188/1685850
title: Materials Data on Tb5Si3O13 by Materials Project

description: Tb5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.78 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.85 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three Tb and one Si atom to form distorted edge-sharing OTb3Si tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Tb atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Tb and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Tb and one Si atom.
DOI: 10.17188/1685851
title: Materials Data on Cs(AsIr)2 by Materials Project

description: Cs(IrAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Cs–As bond lengths are 3.71 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Ir atoms.
DOI: 10.17188/1685853
title: Materials Data on Zn2SiHO5 by Materials Project

description: (Zn4Si2O7(OH)2)2O2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two water molecules and one Zn4Si2O7(OH)2 framework. In the Zn4Si2O7(OH)2 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one H atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1685854
title: Materials Data on SrPb2Br6O5 by Materials Project

description: SrPb2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. Pb4+ is bonded in a single-bond geometry to one O2- and one Br atom. The Pb–O bond length is 2.53 Å. The Pb–Br bond length is 2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Pb4+, and one Br atom. The O–Br bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted square pyramidal geometry to one Sr2+ and four Br atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) O–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O2- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Pb4+ and one O2- atom. In the third Br site, Br is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1685855
title: Materials Data on Ce(SnPd)2 by Materials Project

description: Ce(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.46 Å) and four longer (3.54 Å) Ce–Pd bond lengths. There are four shorter (3.49 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.68 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.
DOI: 10.17188/1685857
title: Materials Data on Li(NiO2)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: 10.17188/1685858
title: Materials Data on KBaGd(MoO4)3 by Materials Project

description: KBaGd(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.47 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom.
DOI: 10.17188/1685859
title: Materials Data on LiNi3P3O11 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