cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723783
title: Materials Data on KCoO2 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: 10.17188/1723784
title: Materials Data on Li3MnV(PO4)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: 10.17188/1723785
title: Materials Data on Na2TePO11 by Materials Project

description: Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.
DOI: 10.17188/1723786
title: Materials Data on CsMnGa2P3(H2O7)2 by Materials Project

description: CsMnGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one MnO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1723787
title: Materials Data on Ba8Ti3Co(SiO4)8 by Materials Project

description: Ba8Ti3Co(SiO4)8 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.40 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.71 Å) and four longer (1.97 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.
DOI: 10.17188/1723788
title: Materials Data on Ba2ZrO6 by Materials Project

description: Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Zr atom. In the second O site, O is bonded in a linear geometry to four equivalent Ba and two equivalent Zr atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.
DOI: 10.17188/1723789
title: Materials Data on AgSbTe3Pb by Materials Project

description: AgPbSbTe3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Te bond distances ranging from 3.04–3.16 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Pb–Te bond distances ranging from 3.16–3.31 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Sb–Te bond distances ranging from 3.06–3.16 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.
DOI: 10.17188/1723790
title: Materials Data on Rb3P3O10 by Materials Project

description: Rb3P3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.14 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.21 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.10 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P site, P is bonded to four O 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 third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Rb atoms.
DOI: 10.17188/1723791
title: Materials Data on UCrCuSi2 by Materials Project

description: UCrCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.03 Å. Cr3+ is bonded to four equivalent Si4- atoms to form CrSi4 tetrahedra that share corners with four equivalent CrSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Cr–Si bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent CrSi4 tetrahedra. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Cr3+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1723792
title: Materials Data on Li5Mn7Fe3O20 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: 10.17188/1723793
title: Materials Data on SbTe by Materials Project

description: SbTe crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two SbTe sheets oriented in the (0, 1, 0) direction. Sb is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Sb–Te bond lengths are 3.15 Å. Te is bonded in a distorted square co-planar geometry to four equivalent Sb atoms.
DOI: 10.17188/1723794
title: Materials Data on NpPS4 by Materials Project

description: NpPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.93 Å) and four longer (2.95 Å) Np–S bond lengths. In the second Np3+ site, Np3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Np–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Np3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Np3+ and one P5+ atom.
DOI: 10.17188/1723795
title: Materials Data on P4PtIO10 by Materials Project

description: PtI(P2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight diphosphonate molecules and four iodoplatinum molecules.
DOI: 10.17188/1723796
title: Materials Data on LaTa2CuBrO7 by Materials Project

description: LaTa2CuO7Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.78 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.25 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.84 Å. All Cu–Br bond lengths are 2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1723797
title: Materials Data on Nb5(SeS)2 by Materials Project

description: Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent S atoms. Both Nb–Se bond lengths are 2.88 Å. Both Nb–S bond lengths are 2.73 Å. In the second Nb site, Nb is bonded to two equivalent Se and three equivalent S atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent NbSe3S2 square pyramids and edges with six NbSe2S3 square pyramids. Both Nb–Se bond lengths are 2.66 Å. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded to three equivalent Se and two equivalent S atoms to form a mixture of distorted edge and corner-sharing NbSe3S2 square pyramids. There are one shorter (2.63 Å) and two longer (2.72 Å) Nb–Se bond lengths. Both Nb–S bond lengths are 2.54 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms. S is bonded in a 6-coordinate geometry to six Nb atoms.
DOI: 10.17188/1723798
title: Materials Data on Li4Cr5O10 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: 10.17188/1723799
title: Materials Data on Pr3Ni2Sn7 by Materials Project

description: Pr3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a square co-planar geometry to four Sn atoms. There are two shorter (2.73 Å) and two longer (3.06 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.53–3.76 Å. Ni is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.40–2.99 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a linear geometry to two equivalent Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Pr, two equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Pr and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.90 Å.
DOI: 10.17188/1723800
title: Materials Data on Al2NiO4 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: 10.17188/1723801
title: Materials Data on DyEr3Fe8 by Materials Project

description: Er3DyFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Fe atoms. All Er–Er bond lengths are 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Er–Fe bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Dy, and twelve Fe atoms. The Er–Dy bond length is 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Er–Fe bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Dy, and twelve Fe atoms. All Er–Dy bond lengths are 3.13 Å. All Er–Fe bond lengths are 3.00 Å. Dy is bonded in a 12-coordinate geometry to four Er and twelve Fe atoms. All Dy–Fe bond lengths are 3.00 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er, two equivalent Dy, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeDy2Er4Fe6 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to five Er, one Dy, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeDyEr5Fe6 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to three equivalent Er, three equivalent Dy, and six Fe atoms to form FeDy3Er3Fe6 cuboctahedra that share corners with eighteen FeDy2Er4Fe6 cuboctahedra, edges with six equivalent FeDy3Er3Fe6 cuboctahedra, and faces with eighteen FeDy2Er4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Er and six Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with eighteen FeDy2Er4Fe6 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen FeDy2Er4Fe6 cuboctahedra.
DOI: 10.17188/1723802
title: Materials Data on RbVPO5 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