cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721900
title: Materials Data on BaWO3 by Materials Project

description: BaWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent WO6 octahedra. All Ba–O bond lengths are 2.94 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.08 Å. O2- is bonded to four equivalent Ba2+ and two equivalent W4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1721901
title: Materials Data on CaYb3 by Materials Project

description: CaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Yb atoms to form CaYb12 cuboctahedra that share corners with six equivalent CaYb12 cuboctahedra, corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eighteen equivalent YbCa4Yb8 cuboctahedra, faces with eight equivalent CaYb12 cuboctahedra, and faces with twelve equivalent YbCa4Yb8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.93 Å) Ca–Yb bond lengths. Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra, corners with fourteen equivalent YbCa4Yb8 cuboctahedra, edges with six equivalent CaYb12 cuboctahedra, edges with twelve equivalent YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with sixteen equivalent YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.84–3.94 Å.
DOI: 10.17188/1721902
title: Materials Data on MgZr by Materials Project

description: ZrMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1721903
title: Materials Data on Tb(InCu)6 by Materials Project

description: TbCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.50 Å) and eight longer (3.53 Å) Tb–Cu bond lengths. There are a spread of Tb–In bond distances ranging from 3.08–3.26 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuTb2In6Cu4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.74–2.81 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.73–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Tb, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Tb and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Tb and six Cu atoms.
DOI: 10.17188/1721904
title: Materials Data on MgZn3 by Materials Project

description: MgZn3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Mg–Mg bond lengths are 2.98 Å. All Mg–Zn bond lengths are 2.86 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MgMg6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.98 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.98 Å.
DOI: 10.17188/1721905
title: Materials Data on Cs2SmAgCl6 by Materials Project

description: Cs2SmAgCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.70 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Sm3+, and one Ag1+ atom.
DOI: 10.17188/1721906
title: Materials Data on InAs2PbO8 by Materials Project

description: InPbAs2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one As5+ atom.
DOI: 10.17188/1721908
title: Materials Data on ZnS 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: 10.17188/1721909
title: Materials Data on ZrCuSn by Materials Project

description: ZrCuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are a spread of Zr–Cu bond distances ranging from 3.00–3.17 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.23 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Cu atoms.
DOI: 10.17188/1721910
title: Materials Data on CsZn4As3 by Materials Project

description: CsZn4As3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.82 Å. Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Zn2+ atoms.
DOI: 10.17188/1721911
title: Materials Data on LaMgAl7Fe2 by Materials Project

description: MgLaFe2Al7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to three Fe and ten Al atoms. There are a spread of Mg–Fe bond distances ranging from 2.62–2.69 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.17 Å. La is bonded in a 10-coordinate geometry to thirteen Al atoms. There are a spread of La–Al bond distances ranging from 3.22–3.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to one Mg and eight Al atoms. There are a spread of Fe–Al bond distances ranging from 2.32–2.55 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to two equivalent Mg and seven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent La, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.90 Å. In the second Al site, Al is bonded to four equivalent Mg, four equivalent Fe, and four Al atoms to form distorted face-sharing AlMg4Al4Fe4 cuboctahedra. Both Al–Al bond lengths are 2.67 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent La, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.10 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent La, two equivalent Fe, and eight Al atoms. All Al–Al bond lengths are 2.80 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Fe, and eight Al atoms. There are one shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent La, two equivalent Fe, and five Al atoms. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent La, two Fe, and six Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent La, two equivalent Fe, and three Al atoms.
DOI: 10.17188/1721913
title: Materials Data on Mg6ZrC by Materials Project

description: Mg6ZrC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. There are one shorter (3.17 Å) and one longer (3.27 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.94 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.15 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.14 Å. Zr is bonded in a linear geometry to four equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.30 Å. C is bonded to three Mg and two equivalent Zr atoms to form corner-sharing CMg3Zr2 square pyramids.
DOI: 10.17188/1721914
title: Materials Data on KYO3 by Materials Project

description: KYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent YO6 octahedra. All K–O bond lengths are 3.18 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.25 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Y atoms.
DOI: 10.17188/1721915
title: Materials Data on TbSm3 by Materials Project

description: TbSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Sm atoms to form TbSm12 cuboctahedra that share corners with six equivalent TbSm12 cuboctahedra, corners with twelve equivalent SmTb4Sm8 cuboctahedra, edges with eighteen equivalent SmTb4Sm8 cuboctahedra, faces with eight equivalent TbSm12 cuboctahedra, and faces with twelve equivalent SmTb4Sm8 cuboctahedra. There are six shorter (3.62 Å) and six longer (3.64 Å) Tb–Sm bond lengths. Sm is bonded to four equivalent Tb and eight equivalent Sm atoms to form SmTb4Sm8 cuboctahedra that share corners with four equivalent TbSm12 cuboctahedra, corners with fourteen equivalent SmTb4Sm8 cuboctahedra, edges with six equivalent TbSm12 cuboctahedra, edges with twelve equivalent SmTb4Sm8 cuboctahedra, faces with four equivalent TbSm12 cuboctahedra, and faces with sixteen equivalent SmTb4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.62–3.65 Å.
DOI: 10.17188/1721916
title: Materials Data on Ni5Sn(BO5)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: 10.17188/1721917
title: Materials Data on TaVN2 by Materials Project

description: TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) Ta–N bond lengths. V3+ is bonded to six N3- atoms to form VN6 octahedra that share corners with six equivalent VN6 octahedra, edges with four equivalent VN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta3+ and four equivalent V3+ atoms to form a mixture of corner and edge-sharing NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ta3+ and two equivalent V3+ atoms to form NTa4V2 octahedra that share corners with six equivalent NTa4V2 octahedra and edges with twelve NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721918
title: Materials Data on Na3Mn2BO6 by Materials Project

description: Na3Mn2BO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent MnO5 square pyramids, edges with two equivalent NaO6 octahedra, edges with four equivalent NaO5 square pyramids, and edges with six equivalent MnO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five equivalent MnO5 square pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with five equivalent NaO5 square pyramids, edges with three equivalent NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. B3+ is bonded in a linear geometry to two equivalent O2- atoms. Both B–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Mn3+ atoms to form ONa3Mn2 square pyramids that share corners with two equivalent ONa3Mn3 octahedra, a cornercorner with one ONa3Mn2 square pyramid, edges with five equivalent ONa3Mn3 octahedra, and edges with two equivalent ONa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to three Na1+ and three equivalent Mn3+ atoms to form distorted ONa3Mn3 octahedra that share corners with two equivalent ONa3Mn3 octahedra, corners with two equivalent ONa3Mn2 square pyramids, edges with five equivalent ONa3Mn3 octahedra, and edges with five equivalent ONa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1721919
title: Materials Data on LiMg3O4 by Materials Project

description: LiMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.11 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Li and four equivalent Mg atoms to form OLi2Mg4 octahedra that share corners with six equivalent OLi2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.11 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLi2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to two equivalent Li and four equivalent Mg atoms to form a mixture of corner and edge-sharing OLi2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to two equivalent Li and four equivalent Mg atoms to form a mixture of corner and edge-sharing OLi2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721920
title: Materials Data on Ca3Ge13Ir4 by Materials Project

description: Ca3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Ca–Ir bond lengths are 3.22 Å. There are eight shorter (3.20 Å) and four longer (3.28 Å) Ca–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ca, two equivalent Ir, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.02 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1721921
title: Materials Data on ZnGeRu2 by Materials Project

description: Ru2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2ZnGe ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Zn and one Ge atom. The Ru–Zn bond length is 2.57 Å. The Ru–Ge bond length is 2.29 Å. Zn is bonded in a linear geometry to two equivalent Ru atoms. Ge is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1721922
title: Materials Data on HfCrAgS4 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: 10.17188/1721923
title: Materials Data on Ba2SnN2 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: 10.17188/1721925
title: Materials Data on BaC2O5 by Materials Project

description: BaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.