cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682876
title: Materials Data on RbPaO3 by Materials Project

description: RbPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All Rb–O bond lengths are 3.12 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pa5+ atoms.
DOI: 10.17188/1682877
title: Materials Data on U3Al3NiRu2 by Materials Project

description: U3Ru2NiAl3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to four equivalent Ru, one Ni, and six equivalent Al atoms. All U–Ru bond lengths are 2.86 Å. The U–Ni bond length is 2.89 Å. There are two shorter (3.11 Å) and four longer (3.19 Å) U–Al bond lengths. Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Al atoms. All Ru–Al bond lengths are 2.71 Å. Ni is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a 4-coordinate geometry to six equivalent U, two equivalent Ru, and two equivalent Ni atoms.
DOI: 10.17188/1682879
title: Materials Data on LiNiPO4 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: 10.17188/1682880
title: Materials Data on V2O3F 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: 10.17188/1682881
title: Materials Data on SrEuHg2 by Materials Project

description: SrEuHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.45 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.45 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms.
DOI: 10.17188/1682882
title: Materials Data on Mn3CuO8 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: 10.17188/1682883
title: Materials Data on NbCr3(AgS4)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: 10.17188/1682884
title: Materials Data on Cs3SnPSe7 by Materials Project

description: Cs3SnPSe7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.83–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.27 Å. Sn4+ is bonded to four Se+1.71- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.65 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.34 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Sn4+ atoms. In the second Se+1.71- site, Se+1.71- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Cs1+ and one Sn4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Cs1+ and one P5+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.
DOI: 10.17188/1682885
title: Materials Data on Mg2Al2SiO9 by Materials Project

description: Mg2Al2SiO9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Mg2Al2SiO9 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.22 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, a cornercorner with one SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.62 Å) and one longer (1.68 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Mg, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Al atoms.
DOI: 10.17188/1682886
title: Materials Data on ReRuN5Cl7 by Materials Project

description: ReRuN5Cl7ReCl6RuN5Cl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hexachlororhenium molecules; two nsc172784 molecules; and two ReRuN5Cl7 ribbons oriented in the (0, 1, 0) direction. In each ReRuN5Cl7 ribbon, Re3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.27–2.30 Å. Ru5+ is bonded in a 5-coordinate geometry to five N+0.20- and one Cl1- atom. There are a spread of Ru–N bond distances ranging from 1.69–2.05 Å. The Ru–Cl bond length is 2.66 Å. There are four inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.79 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.97 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.81 Å. In the fourth N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. The Cl–Cl bond length is 3.11 Å. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ru5+, four N+0.20-, and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1682887
title: Materials Data on TlBi(MoO4)2 by Materials Project

description: TlBi(MoO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.18 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Tl1+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Tl1+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1682888
title: Materials Data on K2NdNb5O15 by Materials Project

description: K2NdNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.62 Å) and eight longer (2.71 Å) Nd–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nd3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1682889
title: Materials Data on BaYMnCoO5 by Materials Project

description: YBaMnCoO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.28 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent MnO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four equivalent CoO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn2+, and one Co3+ atom to form a mixture of distorted corner and edge-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1682890
title: Materials Data on Fe5NiO8 by Materials Project

description: Fe5NiO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ni–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.80+ and one Ni2+ atom.
DOI: 10.17188/1682891
title: Materials Data on LiV2(SiO4)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: 10.17188/1682892
title: Materials Data on UGe2Rh by Materials Project

description: URhGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All U–Rh bond lengths are 3.20 Å. There are a spread of U–Ge bond distances ranging from 3.24–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to six equivalent Rh and nine Ge atoms. All U–Rh bond lengths are 3.23 Å. There are a spread of U–Ge bond distances ranging from 2.99–3.51 Å. Rh is bonded in a 10-coordinate geometry to five U and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five U and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six U, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four U, three equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.7910/dvn/8aivoz
title: Test data set

description: This is just a test data set
DOI: 10.17188/1682894
title: Materials Data on Cr2As by Materials Project

description: Cr2As crystallizes in the tetragonal P4/nmm space group. The structure is one-dimensional and consists of two chromium molecules and two CrAs ribbons oriented in the (0, 0, 1) direction. In each CrAs ribbon, Cr is bonded in a linear geometry to two equivalent As atoms. Both Cr–As bond lengths are 2.39 Å. As is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1682895
title: Materials Data on CaCo2O5 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: 10.17188/1682896
title: Materials Data on PrAlAu by Materials Project

description: PrAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Pr–Au bond distances ranging from 3.14–3.46 Å. There are a spread of Pr–Al bond distances ranging from 3.23–3.44 Å. Au is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.69–2.83 Å. Al is bonded in a 4-coordinate geometry to six equivalent Pr and four equivalent Au atoms.
DOI: 10.17188/1682898
title: Materials Data on MgSn by Materials Project

description: MgSn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. All Mg–Sn bond lengths are 3.21 Å. Sn is bonded to eight equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SnMg8 cuboctahedra.
DOI: 10.17188/1682899
title: Materials Data on BaAl2O6 by Materials Project

description: BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom.
DOI: 10.17188/1682900
title: Materials Data on Na2As4H36N13 by Materials Project

description: (Na(NH3)5)4(As)8N2(NH3)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, eight ammonia molecules, sixteen arsenic molecules, and eight Na(NH3)5 clusters. In each Na(NH3)5 cluster, Na1+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.54–2.60 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1682901
title: Materials Data on Li2Mn2SnO6 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