cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721163
title: Materials Data on LaFeO3 by Materials Project

description: LaFeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.82 Å) La–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Fe–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1721164
title: Materials Data on Hf7Cu10 by Materials Project

description: Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.
DOI: 10.17188/1721165
title: Materials Data on Fe3W by Materials Project

description: WFe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W is bonded to twelve equivalent Fe atoms to form WFe12 cuboctahedra that share corners with twelve equivalent WFe12 cuboctahedra, edges with twenty-four equivalent FeFe8W4 cuboctahedra, faces with six equivalent WFe12 cuboctahedra, and faces with twelve equivalent FeFe8W4 cuboctahedra. All W–Fe bond lengths are 2.56 Å. Fe is bonded to four equivalent W and eight equivalent Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with twelve equivalent FeFe8W4 cuboctahedra, edges with eight equivalent WFe12 cuboctahedra, edges with sixteen equivalent FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with fourteen equivalent FeFe8W4 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å.
DOI: 10.17188/1721166
title: Materials Data on TiAg2(IO3)6 by Materials Project

description: TiAg2(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 1.97 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ag1+, and one I5+ atom. The O–I bond length is 1.91 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.
DOI: 10.17188/1721167
title: Materials Data on Li6VNi3(PO4)6 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: 10.17188/1721170
title: Materials Data on U(Al5Ru)2 by Materials Project

description: URu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All U–Ru bond lengths are 3.45 Å. There are a spread of U–Al bond distances ranging from 3.15–3.63 Å. Ru is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.74 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent U and two equivalent Ru atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one U and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one U and two equivalent Ru atoms.
DOI: 10.17188/1721171
title: Materials Data on Dy3Zr by Materials Project

description: Dy3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen equivalent DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Zr4 cuboctahedra. All Dy–Dy bond lengths are 3.44 Å. All Dy–Zr bond lengths are 3.44 Å. Zr is bonded to twelve equivalent Dy atoms to form ZrDy12 cuboctahedra that share corners with twelve equivalent ZrDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Zr4 cuboctahedra, faces with six equivalent ZrDy12 cuboctahedra, and faces with twelve equivalent DyDy8Zr4 cuboctahedra.
DOI: 10.17188/1721174
title: Materials Data on LiMnNbO4 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: 10.17188/1721175
title: Materials Data on VF5 by Materials Project

description: VF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two VF5 ribbons oriented in the (1, 0, 0) direction. V5+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is four shorter (1.77 Å) and two longer (1.97 Å) V–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å.
DOI: 10.17188/1721176
title: Materials Data on KLaTiO4 by Materials Project

description: KLaTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1721177
title: Materials Data on RbNa2AsF6 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: 10.17188/1721178
title: Materials Data on YC9(BrO4)3 by Materials Project

description: YC7O12Br(BrC)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four bromomethane molecules and one YC7O12Br cluster. In the YC7O12Br cluster, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.66 Å. There are seven inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Br1- atom. The C–Br bond length is 1.88 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 2.62–3.11 Å. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+, one C+2.67+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. The O–O bond length is 1.30 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Br1- is bonded in a single-bond geometry to one C+2.67+ and one O2- atom.
DOI: 10.17188/1721179
title: Materials Data on BC7 by Materials Project

description: BC7 is beta beryllia-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) C–C bond length. In the second C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.51 Å. In the fourth C+0.43- site, C+0.43- is bonded to three equivalent B3+ and one C+0.43- atom to form distorted corner-sharing CB3C tetrahedra. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.55 Å. In the sixth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the seventh C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra.
DOI: 10.17188/1721180
title: Materials Data on Sm(Fe5Re)2 by Materials Project

description: Sm(ReFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Re and eighteen Fe atoms. Both Sm–Re bond lengths are 3.12 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.26 Å. Re is bonded in a 10-coordinate geometry to one Sm, one Re, and twelve Fe atoms. The Re–Re bond length is 2.48 Å. There are a spread of Re–Fe bond distances ranging from 2.59–2.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Re, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Re, and eight Fe atoms. There are four shorter (2.43 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Re, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm2Fe8Re2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, four equivalent Re, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.
DOI: 10.17188/1721181
title: Materials Data on Nb3AlCr8 by Materials Project

description: Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–2.88 Å. All Nb–Al bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are six shorter (2.86 Å) and six longer (2.88 Å) Nb–Cr bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are nine shorter (2.86 Å) and three longer (2.88 Å) Nb–Cr bond lengths. The Nb–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form CrNb4Al2Cr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form CrNb5AlCr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.
DOI: 10.17188/1721182
title: Materials Data on Al14(CuS8)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: 10.17188/1721183
title: Materials Data on K2ZnSe2 by Materials Project

description: K2ZnSe2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. Zn2+ is bonded to four equivalent Se2- atoms to form edge-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.53 Å. Se2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1721184
title: Materials Data on Na3Th10BeF45 by Materials Project

description: Na3BeTh10F45 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.79 Å. Be2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Be–F bond lengths are 1.57 Å. There are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.66 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.41 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.51 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Th4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Th4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Th4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms.
DOI: 10.17188/1721185
title: Materials Data on H2O by Materials Project

description: H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, six water molecules, two water molecules, and two water water molecules.
DOI: 10.17188/1721186
title: Materials Data on CeSnO4 by Materials Project

description: CeSnO4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.33 Å) and two longer (2.44 Å) Ce–O bond lengths. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.27 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Sn4+ atom to form a mixture of corner and edge-sharing OCe3Sn tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three equivalent Sn4+ atoms to form a mixture of corner and edge-sharing OCeSn3 tetrahedra.
DOI: 10.17188/1721187
title: Materials Data on Na3AsBr6 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: 10.17188/1721188
title: Materials Data on Sm4Ru by Materials Project

description: Sm4Ru is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sm4Ru clusters. Sm is bonded in a single-bond geometry to one Ru atom. The Sm–Ru bond length is 2.60 Å. Ru is bonded in a tetrahedral geometry to four equivalent Sm atoms.
DOI: 10.17188/1721189
title: Materials Data on LiReN2 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