cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723553
title: Materials Data on CsY2Cl7 by Materials Project

description: CsY2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.87 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.80 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Y3+ atoms.
DOI: 10.17188/1723555
title: Materials Data on K2MnTlF6 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: 10.17188/1723557
title: Materials Data on Rh2Au2N10Cl12O by Materials Project

description: (RhN)2AuCl4Au(NCl2)2(N2)2(NCl)2Cl2O crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, two chlorine monoxide molecules, two Au(NCl2)2 clusters, two AuCl4 clusters, and four RhN clusters. In each Au(NCl2)2 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.28–2.86 Å. N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au3+ and one N+0.20+ atom. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each RhN cluster, Rh3+ is bonded in a single-bond geometry to one N+0.20+ atom. The Rh–N bond length is 1.73 Å. N+0.20+ is bonded in a single-bond geometry to one Rh3+ atom.
DOI: 10.17188/1723558
title: Materials Data on Ca3Tl5 by Materials Project

description: Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.23–3.46 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.35–3.53 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ca and four equivalent Tl atoms. There are two shorter (3.32 Å) and two longer (3.46 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ca and four Tl atoms. Both Tl–Tl bond lengths are 3.25 Å. In the third Tl site, Tl is bonded in a 6-coordinate geometry to six Ca and two equivalent Tl atoms.
DOI: 10.17188/1723559
title: Materials Data on Zn2Pd by Materials Project

description: PdZn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.84 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.97 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.66 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.57–2.66 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.88 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five Pd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.86 Å. In the second Zn site, Zn is bonded to six Pd and six Zn atoms to form distorted ZnZn6Pd6 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra, edges with two equivalent ZnZn8Pd4 cuboctahedra, and faces with five ZnZn6Pd6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Pd and eight Zn atoms to form distorted ZnZn8Pd4 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra and faces with seven ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and five Zn atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 6-coordinate geometry to six Pd and four Zn atoms. Both Zn–Zn bond lengths are 2.84 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to six Pd and six Zn atoms. In the tenth Zn site, Zn is bonded to four Pd and eight Zn atoms to form ZnZn8Pd4 cuboctahedra that share corners with four equivalent ZnZn8Pd4 cuboctahedra, edges with four equivalent ZnZn6Pd6 cuboctahedra, and faces with four equivalent ZnZn8Pd4 cuboctahedra.
DOI: 10.17188/1723560
title: Materials Data on La2MoO6 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: 10.17188/1723561
title: Materials Data on BaTl(PO3)3 by Materials Project

description: BaTlP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1723562
title: Materials Data on K3Lu by Materials Project

description: K3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Lu atoms to form distorted KK8Lu4 cuboctahedra that share corners with twelve equivalent KK8Lu4 cuboctahedra, edges with eight equivalent LuK12 cuboctahedra, edges with sixteen equivalent KK8Lu4 cuboctahedra, faces with four equivalent LuK12 cuboctahedra, and faces with fourteen equivalent KK8Lu4 cuboctahedra. All K–K bond lengths are 4.30 Å. All K–Lu bond lengths are 4.30 Å. Lu is bonded to twelve equivalent K atoms to form LuK12 cuboctahedra that share corners with twelve equivalent LuK12 cuboctahedra, edges with twenty-four equivalent KK8Lu4 cuboctahedra, faces with six equivalent LuK12 cuboctahedra, and faces with twelve equivalent KK8Lu4 cuboctahedra.
DOI: 10.17188/1723563
title: Materials Data on Ce2Si2Sn by Materials Project

description: Ce2SnSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.05 Å) and four longer (3.09 Å) Ce–Si bond lengths. Sn2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sn–Si bond lengths are 2.91 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+, two equivalent Sn2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1723564
title: Materials Data on LiCoO2 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: 10.17188/1723565
title: Materials Data on Li3Mn2(NiO4)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: 10.17188/1723566
title: Materials Data on Na2RhW3(SO4)2 by Materials Project

description: WNa2W2Rh(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tungsten molecules and one Na2W2Rh(SO4)2 framework. In the Na2W2Rh(SO4)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. In the second W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. Rh3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rh–O bond distances ranging from 2.24–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W5+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W5+, and one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Rh3+, and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rh3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Rh3+, and one S2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S2- atom.
DOI: 10.17188/1723567
title: Materials Data on Sr24Ni19O54 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: 10.17188/1723568
title: Materials Data on IrAuN5Cl6 by Materials Project

description: IrN2ClAuCl4N2NCl crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, four AuCl4 clusters, and four IrN2Cl clusters. In two of the AuCl4 clusters, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In two of the AuCl4 clusters, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.31 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each IrN2Cl cluster, Ir4+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent N+0.20+ and one Cl1- atom. Both Ir–N bond lengths are 1.75 Å. The Ir–Cl bond length is 2.28 Å. N+0.20+ is bonded in a single-bond geometry to one Ir4+ atom. Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1723569
title: Materials Data on Ba2YCu3PbO7 by Materials Project

description: Ba2YCu3PbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.45 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.66 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.21–3.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 24°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu+1.67+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1723570
title: Materials Data on Rb3TeH6(ClO2)3 by Materials Project

description: Rb3H6Te(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 3.04 Å. There are two shorter (3.25 Å) and one longer (3.28 Å) Rb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Rb1+ atoms.
DOI: 10.17188/1723571
title: Materials Data on Nb4Pb3O13 by Materials Project

description: Pb3Nb4O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. All Nb–O bond lengths are 2.01 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with two equivalent PbO7 hexagonal pyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.
DOI: 10.17188/1723572
title: Materials Data on NaSbO12 by Materials Project

description: NaO12Sb is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight stibium metallicum molecules and eight NaO12 clusters. In each NaO12 cluster, Na is bonded in a distorted cuboctahedral geometry to twelve equivalent O atoms. All Na–O bond lengths are 2.52 Å. O is bonded in a 3-coordinate geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.52 Å.
DOI: 10.17188/1723575
title: Materials Data on Zn4RuN4 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: 10.17188/1723576
title: Materials Data on Mg(FeO2)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: 10.17188/1723577
title: Materials Data on Ba(Sn2Ru)3 by Materials Project

description: Ba(RuSn2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–Sn bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.57–2.76 Å. In the second Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.63–2.88 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ba and three equivalent Ru atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ru atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Ba and three equivalent Ru atoms.
DOI: 10.17188/1723578
title: Materials Data on V4O5F7 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: 10.17188/1723579
title: Materials Data on MnGe7N10 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