cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665248
title: Materials Data on RbHfMg6O7 by Materials Project

description: RbMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6HfO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.91 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 square pyramids. There are one shorter (1.97 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to one O atom. The Mg–O bond length is 2.04 Å. In the fourth Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.13 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are one shorter (1.89 Å) and four longer (2.11 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted corner-sharing OMg5 trigonal bipyramids. In the second O site, O is bonded to four equivalent Rb and one Hf atom to form a mixture of distorted corner and edge-sharing ORb4Hf square pyramids. In the third O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form a mixture of distorted corner and edge-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1665249
title: Materials Data on Sm6Al3Fe11 by Materials Project

description: Sm6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 2.89–3.25 Å. Both Sm–Al bond lengths are 3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Sm–Fe bond length is 3.07 Å. There are a spread of Sm–Al bond distances ranging from 3.23–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.02 Å) and four longer (3.17 Å) Sm–Fe bond lengths. There are four shorter (3.21 Å) and one longer (3.36 Å) Sm–Al bond lengths. In the fourth Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.25 Å. The Sm–Al bond length is 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Sm, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.49 Å) and two longer (2.56 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Sm, nine Fe, and one Al atom to form a mixture of distorted face and corner-sharing FeSm2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Sm atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Sm, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.
DOI: 10.17188/1665250
title: Materials Data on Dy4CoSn8 by Materials Project

description: Dy4CoSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.49 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.16–3.36 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All Dy–Co bond lengths are 3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.26–3.69 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.51 Å. Co is bonded in a 5-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.45–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Dy, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Dy, two equivalent Co, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms.
DOI: 10.17188/1665251
title: Materials Data on Y6CoI10 by Materials Project

description: Y6CoI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Y–Co bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Y–Co bond length is 2.58 Å. There are a spread of Y–I bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Y–Co bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.02–3.34 Å. Co is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.
DOI: 10.17188/1665252
title: Materials Data on CaZnSi by Materials Project

description: CaZnSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to four equivalent Zn2+ and six equivalent Si4- atoms. All Ca–Zn bond lengths are 2.75 Å. All Ca–Si bond lengths are 3.18 Å. Zn2+ is bonded in a body-centered cubic geometry to four equivalent Ca2+ and four equivalent Si4- atoms. All Zn–Si bond lengths are 2.75 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1665253
title: Materials Data on VCl3O4 by Materials Project

description: V(O2Cl)2V(OCl)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two V(O2Cl)2 clusters and two V(OCl)4 ribbons oriented in the (0, 1, 0) direction. In each V(O2Cl)2 cluster, V is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to one V atom. Cl is bonded in a single-bond geometry to one V atom. In each V(OCl)4 ribbon, V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.99 Å. Both V–Cl bond lengths are 2.27 Å. O is bonded in a distorted bent 120 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1665254
title: Materials Data on LiCdN 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: 10.17188/1665255
title: Materials Data on VBO4 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: 10.17188/1665256
title: Materials Data on Tc8Br13O2 by Materials Project

description: Tc8Br13O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Tc8Br13 ribbons oriented in the (1, 0, 0) direction. In each Tc8Br13 ribbon, there are four inequivalent Tc+2.12+ sites. In the first Tc+2.12+ site, Tc+2.12+ is bonded in a 4-coordinate geometry to one Tc+2.12+ and three Br1- atoms. The Tc–Tc bond length is 2.18 Å. There are two shorter (2.55 Å) and one longer (3.03 Å) Tc–Br bond lengths. In the second Tc+2.12+ site, Tc+2.12+ is bonded in a distorted bent 120 degrees geometry to one Tc+2.12+ and three Br1- atoms. There are two shorter (2.53 Å) and one longer (3.19 Å) Tc–Br bond lengths. In the third Tc+2.12+ site, Tc+2.12+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.49–2.53 Å. In the fourth Tc+2.12+ site, Tc+2.12+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.48 Å) and two longer (2.54 Å) Tc–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Tc+2.12+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.12+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Tc+2.12+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.12+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.12+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.12+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.12+ atoms.
DOI: 10.17188/1665257
title: Materials Data on NpPt3 by Materials Project

description: NpPt3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Np6+ sites. In the first Np6+ site, Np6+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing NpPt12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Np–Pt bond lengths. In the second Np6+ site, Np6+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing NpPt12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.98 Å) Np–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four Np6+ atoms to form a mixture of distorted corner and face-sharing PtNp4 cuboctahedra. In the second Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four Np6+ atoms.
DOI: 10.17188/1665258
title: Materials Data on Cu3H2(CO4)2 by Materials Project

description: Cu3H2(CO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1665259
title: Materials Data on LaGaPd2 by Materials Project

description: LaPd2Ga crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ga atoms. There are a spread of La–Pd bond distances ranging from 3.10–3.78 Å. There are two shorter (3.19 Å) and one longer (3.21 Å) La–Ga bond lengths. Pd is bonded in a 12-coordinate geometry to five equivalent La, four equivalent Pd, and three equivalent Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.26 Å. There are a spread of Pd–Ga bond distances ranging from 2.60–2.71 Å. Ga is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Pd atoms.
DOI: 10.17188/1665260
title: Materials Data on Eu2Cu6P5 by Materials Project

description: Eu2Cu6P5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu3+ is bonded to eight P3- atoms to form EuP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent EuP8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.11 Å) Eu–P bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent EuP8 hexagonal bipyramids, corners with ten equivalent CuP4 tetrahedra, edges with two equivalent EuP8 hexagonal bipyramids, and edges with five equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent EuP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Cu+1.50+, and one P3- atom. The P–P bond length is 2.29 Å. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Cu+1.50+, and one P3- atom.
DOI: 10.17188/1665261
title: Materials Data on Sr(Cu2Sn)2 by Materials Project

description: SrCu4Sn2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Sn atoms. All Sr–Cu bond lengths are 3.27 Å. All Sr–Sn bond lengths are 3.65 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Sr, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.52 Å) and two longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.67–2.75 Å. Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight equivalent Cu atoms.
DOI: 10.17188/1665262
title: Materials Data on Y2Ga3Fe14 by Materials Project

description: Y2Fe14Ga3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.89–3.28 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.16 Å. All Y–Ga bond lengths are 3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.28–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.54 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three Y, seven Fe, and two equivalent Ga atoms to form distorted FeY3Ga2Fe7 cuboctahedra that share corners with five equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with three equivalent GaY2Fe10 cuboctahedra, edges with five equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent GaY2Fe10 cuboctahedra, and faces with eight equivalent FeY3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.48 Å. Ga is bonded to two equivalent Y and ten Fe atoms to form GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with six equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent FeY3Ga2Fe7 cuboctahedra, and faces with six equivalent GaY2Fe10 cuboctahedra.
DOI: 10.17188/1665263
title: Materials Data on Li2FeCSO7 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: 10.17188/1665264
title: Materials Data on Li3CrFe3O8 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: 10.17188/1665265
title: Materials Data on Sr2HfTiO6 by Materials Project

description: Sr2HfTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent HfO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.98 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Hf–O bond lengths are 2.07 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Ti–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Hf4+, and one Ti4+ atom.
DOI: 10.17188/1665267
title: Materials Data on RbMgN 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: 10.17188/1665268
title: Materials Data on LiFe(PO3)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: 10.17188/1665269
title: Materials Data on Si3Ru5 by Materials Project

description: Ru5Si3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ru+2.40+ sites. In the first Ru+2.40+ site, Ru+2.40+ is bonded to six Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.54 Å) and two longer (2.68 Å) Ru–Si bond lengths. In the second Ru+2.40+ site, Ru+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.39–2.77 Å. In the third Ru+2.40+ site, Ru+2.40+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.99 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ru+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Ru+2.40+ atoms.