cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738067
title: Materials Data on KBa3(FeAs)8 by Materials Project

description: KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) K–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ba–As bond distances ranging from 2.79–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four As3- atoms. All Ba–As bond lengths are 2.87 Å. There are four inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. Both Fe–Fe bond lengths are 1.97 Å. There are one shorter (2.07 Å) and one longer (2.68 Å) Fe–As bond lengths. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–Fe bond length. There are one shorter (2.05 Å) and one longer (2.66 Å) Fe–As bond lengths. In the third Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. The Fe–Fe bond length is 1.96 Å. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. In the fourth Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the fourth As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms.
DOI: 10.17188/1738068
title: Materials Data on Cr2(NiB2)3 by Materials Project

description: Cr2(NiB2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.34 Å. In the second Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.09–2.19 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.17 Å. In the second Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.19 Å. In the third Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.18 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr3+ and three B2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr3+, two equivalent Ni2+, and three B2- atoms. Both B–B bond lengths are 1.74 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to one Cr3+, six Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.80 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to seven Ni2+ and two equivalent B2- atoms. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Cr3+, five Ni2+, and two equivalent B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr3+, one Ni2+, and two equivalent B2- atoms.
DOI: 10.17188/1738069
title: Materials Data on KSe by Materials Project

description: KSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se1- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Se bond lengths are 3.37 Å. Se1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SeK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738070
title: Materials Data on K2RbInBr6 by Materials Project

description: (K)2RbInBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbInBr6 framework. In the RbInBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.70 Å. Br1- is bonded in a linear geometry to one Rb1+ and one In3+ atom.
DOI: 10.17188/1738071
title: Materials Data on MgZnCu2 by Materials Project

description: MgCu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCu2Zn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.47 Å. Cu is bonded in a linear geometry to one Mg and one Zn atom. The Cu–Zn bond length is 2.44 Å. Zn is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1738072
title: Materials Data on LiMn2(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: 10.17188/1738073
title: Materials Data on Ti3NbCr2(PO4)6 by Materials Project

description: Ti3NbCr2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Nb–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.40 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.36 Å) Cr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb2+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1738074
title: Materials Data on Sc4MnSi7 by Materials Project

description: Sc4MnSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.06 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.63–2.81 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 Å. Mn2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1738075
title: Materials Data on SrMo4H4O15 by Materials Project

description: SrMo4H4O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.18 Å. 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 0.99 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 0.99 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.
DOI: 10.17188/1738077
title: Materials Data on Ca20(CdGa3)3 by Materials Project

description: Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to one Cd and four Ga atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with twelve CaCdGa4 trigonal bipyramids, edges with seven CaCdGa4 trigonal bipyramids, and a faceface with one CaCd2Ga3 trigonal bipyramid. The Ca–Cd bond length is 3.45 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.31 Å. In the second Ca site, Ca is bonded to two Cd and three equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CaCd2Ga3 trigonal bipyramids. Both Ca–Cd bond lengths are 3.41 Å. There are a spread of Ca–Ga bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four equivalent Ga atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Ca–Cd bond lengths. All Ca–Ga bond lengths are 3.25 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to one Cd and five Ga atoms. The Ca–Cd bond length is 3.73 Å. There are four shorter (3.27 Å) and one longer (3.64 Å) Ca–Ga bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Ca atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ca atoms.
DOI: 10.17188/1738078
title: Materials Data on KAlCr2(HO4)2 by Materials Project

description: KCr2Al(HO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.16 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AlH2O4 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.62 Å) and two longer (1.72 Å) Cr–O bond length. Al3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form AlH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Al–H bond lengths are 1.98 Å. All Al–O bond lengths are 1.83 Å. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr5+, and one Al3+ atom.
DOI: 10.17188/1738079
title: Materials Data on MgAlNi2 by Materials Project

description: MgNi2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.55 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1738080
title: Materials Data on LiAlH8C16(O2F9)4 by Materials Project

description: Li(H2O)4Al(CO)4(CF3)12 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules, two Al(CO)4 clusters, and two Li(H2O)4 clusters. In each Al(CO)4 cluster, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.75 Å. C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.35 Å. O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a trigonal planar geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1738081
title: Materials Data on Ba4GeN4 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: 10.17188/1738082
title: Materials Data on BaMg(FeO2)4 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: 10.17188/1738084
title: Materials Data on Ca10Si3S3(O12F)2 by Materials Project

description: Ca10Si3S3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two equivalent CaO6F pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. The Ca–F bond length is 2.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.29–2.84 Å. The Ca–F bond length is 2.32 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1738085
title: Materials Data on Li2CrO2 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: 10.17188/1738086
title: Materials Data on PmMgSe3 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: 10.17188/1738087
title: Materials Data on SmH3 by Materials Project

description: SmH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Sm3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sm–H bond distances ranging from 2.20–2.56 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Sm3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the third H1- site, H1- is bonded to four equivalent Sm3+ atoms to form a mixture of distorted edge, face, and corner-sharing HSm4 tetrahedra.