cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683424
title: Materials Data on Pr2Sn5 by Materials Project

description: Pr2Sn5 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 to twelve Sn atoms to form a mixture of corner and face-sharing PrSn12 cuboctahedra. There are a spread of Pr–Sn bond distances ranging from 3.31–3.42 Å. 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 3.29–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four Pr and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1683425
title: Materials Data on LaSeCl by Materials Project

description: LaSeCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent Cl1- atoms. There are a spread of La–Se bond distances ranging from 3.09–3.30 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.11 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1683426
title: Materials Data on Pr2TiGe2 by Materials Project

description: Pr2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2TiGe2 cluster. Pr is bonded in a distorted single-bond geometry to one Ge atom. The Pr–Ge bond length is 3.02 Å. Ti is bonded in a linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.53 Å. Ge is bonded in a distorted linear geometry to one Pr and one Ti atom.
DOI: 10.17188/1683427
title: Materials Data on BeO 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: 10.17188/1683428
title: Materials Data on K2Ca4U(SiO4)4 by Materials Project

description: K2Ca4U(SiO4)4 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.15 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.89–2.22 Å. 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 UO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one U6+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U6+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one U6+ atom.
DOI: 10.17188/1683429
title: Materials Data on Nb10(AlSi)3 by Materials Project

description: Nb10Al3Si3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Al and four Si atoms. Both Nb–Al bond lengths are 2.75 Å. There are a spread of Nb–Si bond distances ranging from 2.72–2.96 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to three Al and three equivalent Si atoms. There are two shorter (2.75 Å) and one longer (2.77 Å) Nb–Al bond lengths. There are one shorter (2.67 Å) and two longer (2.95 Å) Nb–Si bond lengths. In the third Nb site, Nb is bonded in a 2-coordinate geometry to four Al and two Si atoms. There are two shorter (2.74 Å) and two longer (2.96 Å) Nb–Al bond lengths. There are one shorter (2.70 Å) and one longer (2.71 Å) Nb–Si bond lengths. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to three Al and three Si atoms. All Nb–Al bond lengths are 2.75 Å. There are one shorter (2.68 Å) and two longer (2.96 Å) Nb–Si bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Al, and three Si atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Nb–Nb bond lengths. The Nb–Al bond length is 2.74 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Nb–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Nb and two equivalent Al atoms. Both Al–Al bond lengths are 2.58 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Nb atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Nb atoms.
DOI: 10.17188/1683430
title: Materials Data on Eu(ZnGa)2 by Materials Project

description: Eu(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Eu–Zn bond lengths are 3.31 Å. All Eu–Ga bond lengths are 3.45 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Eu, one Zn, and four equivalent Ga atoms. The Zn–Zn bond length is 2.47 Å. All Zn–Ga bond lengths are 2.61 Å. Ga is bonded to four equivalent Eu and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing GaEu4Zn4 tetrahedra.
DOI: 10.17188/1683431
title: Materials Data on Li7MnAs4 by Materials Project

description: Li7MnAs4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Li–As bond lengths are 2.46 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with eight LiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. All Li–As bond lengths are 2.75 Å. In the third Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with twelve LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with two equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with eight equivalent LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.52 Å. Mn3+ is bonded to four equivalent As+2.50- atoms to form MnAs4 tetrahedra that share corners with eight equivalent LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. All Mn–As bond lengths are 2.34 Å. As+2.50- is bonded to six Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing AsLi6Mn hexagonal pyramids.
DOI: 10.17188/1683433
title: Materials Data on Ba2V2O5 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: 10.17188/1683435
title: Materials Data on Al(Bi3O5)4 by Materials Project

description: Al(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Al–O bond lengths are 1.80 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi+3.08+ atoms.
DOI: 10.17188/1683436
title: Materials Data on TbZnPd by Materials Project

description: TbPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (3.00 Å) Tb–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.25 Å) Tb–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.81 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Tb and four Pd atoms.
DOI: 10.17188/1683437
title: Materials Data on NdIn2Ni by Materials Project

description: NdNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to five Ni and eight In atoms. There are one shorter (2.83 Å) and four longer (3.10 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.41 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to three Ni and eleven In atoms. There are one shorter (3.12 Å) and two longer (3.33 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.28–3.57 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to three Ni and nine In atoms. There are one shorter (3.00 Å) and two longer (3.13 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.30–3.52 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are two shorter (2.79 Å) and four longer (2.89 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four Nd and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.81 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.77 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Nd, three equivalent Ni, and two In atoms. There are one shorter (2.98 Å) and one longer (3.31 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four Nd, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.18–3.29 Å. In the third In site, In is bonded to four equivalent Nd, two equivalent Ni, and six In atoms to form distorted face-sharing InNd4In6Ni2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.08 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Nd, three Ni, and four In atoms. The In–In bond length is 3.11 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Nd, three Ni, and three In atoms. The In–In bond length is 3.28 Å. In the sixth In site, In is bonded in a 12-coordinate geometry to four Nd, two equivalent Ni, and six In atoms.
DOI: 10.17188/1683440
title: Materials Data on AgH2C7O3F5 by Materials Project

description: CAgCH2O3(CF)5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty fluoromethane molecules; four methane molecules; and two AgCH2O3 ribbons oriented in the (0, 1, 0) direction. In each AgCH2O3 ribbon, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.70 Å. C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.14+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.14+ atom.
DOI: 10.17188/1683441
title: Materials Data on Pr2Zn5Sn by Materials Project

description: Pr2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.16–3.34 Å. Both Pr–Sn bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.24–3.65 Å. All Pr–Sn bond lengths are 3.34 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, four Zn, and one Sn atom. The Zn–Zn bond length is 2.57 Å. The Zn–Sn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, six Zn, and one Sn atom. The Zn–Sn bond length is 2.65 Å. Sn is bonded in a 9-coordinate geometry to six Pr and three Zn atoms.
DOI: 10.17188/1683442
title: Materials Data on Be2OsAu by Materials Project

description: Be2OsAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2OsAu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Os and one Au atom. The Be–Os bond length is 2.12 Å. The Be–Au bond length is 2.21 Å. Os is bonded in a linear geometry to two equivalent Be atoms. Au is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1683443
title: Materials Data on BiPd6Se by Materials Project

description: Pd6BiSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd, three equivalent Bi, and one Se atom. There are three shorter (2.71 Å) and one longer (2.88 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.90 Å. The Pd–Se bond length is 2.58 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four equivalent Pd, one Bi, and three equivalent Se atoms. There are one shorter (2.78 Å) and three longer (2.93 Å) Pd–Pd bond lengths. The Pd–Bi bond length is 2.97 Å. All Pd–Se bond lengths are 2.76 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.17 Å. Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1683444
title: Materials Data on Sr3(OsN2)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: 10.17188/1683445
title: Materials Data on KTmO3 by Materials Project

description: KTmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TmO6 octahedra. All K–O bond lengths are 3.12 Å. Tm is bonded to six equivalent O atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.21 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Tm atoms.
DOI: 10.17188/1683447
title: Materials Data on UMnCo by Materials Project

description: UMnCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Mn, and six equivalent Co atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) U–U bond lengths. There are two shorter (2.89 Å) and four longer (2.91 Å) U–Mn bond lengths. There are four shorter (2.89 Å) and two longer (2.91 Å) U–Co bond lengths. Mn is bonded to six equivalent U, two equivalent Mn, and four equivalent Co atoms to form distorted MnU6Mn2Co4 cuboctahedra that share corners with eight equivalent CoU6Mn4Co2 cuboctahedra, corners with ten equivalent MnU6Mn2Co4 cuboctahedra, edges with six equivalent MnU6Mn2Co4 cuboctahedra, faces with six equivalent MnU6Mn2Co4 cuboctahedra, and faces with twelve equivalent CoU6Mn4Co2 cuboctahedra. Both Mn–Mn bond lengths are 2.46 Å. All Mn–Co bond lengths are 2.47 Å. Co is bonded to six equivalent U, four equivalent Mn, and two equivalent Co atoms to form CoU6Mn4Co2 cuboctahedra that share corners with eight equivalent MnU6Mn2Co4 cuboctahedra, corners with ten equivalent CoU6Mn4Co2 cuboctahedra, edges with six equivalent CoU6Mn4Co2 cuboctahedra, faces with six equivalent CoU6Mn4Co2 cuboctahedra, and faces with twelve equivalent MnU6Mn2Co4 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.
DOI: 10.17188/1683448
title: Materials Data on Ag8Hg(AsO5)2 by Materials Project

description: Ag8Hg(AsO5)2 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.29 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.37 Å) Ag–O bond lengths. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Hg–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing OAg3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the fifth O2- site, O2- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing OAg3Hg tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra.
DOI: 10.17188/1683449
title: Materials Data on BaEu2NiO5 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