cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752990
title: Materials Data on Pb2BrOF by Materials Project

description: Pb2OBrF crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to two equivalent O2-, three equivalent Br1-, and two equivalent F1- atoms. Both Pb–O bond lengths are 2.36 Å. There are one shorter (3.33 Å) and two longer (3.57 Å) Pb–Br bond lengths. Both Pb–F bond lengths are 2.58 Å. O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. Br1- is bonded in a 8-coordinate geometry to six equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.
DOI: 10.17188/1752991
title: Materials Data on NaAgO3 by Materials Project

description: NaAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent AgO6 octahedra. All Na–O bond lengths are 2.91 Å. Ag is bonded to six equivalent O atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Ag atoms.
DOI: 10.17188/1752992
title: Materials Data on ThSiOs2C by Materials Project

description: ThOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.75 Å. Os2- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.51 Å) and two longer (2.53 Å) Os–Si bond lengths. The Os–C bond length is 1.90 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms. C4- is bonded to four equivalent Th4+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CTh4Os2 octahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1752993
title: Materials Data on NiP2N2(O6F)2 by Materials Project

description: Ni(NO4)2(PO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 14939-29-8 molecules and two Ni(NO4)2 clusters. In each Ni(NO4)2 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.85–2.59 Å. N is bonded in a bent 120 degrees geometry to two O atoms. Both N–O bond lengths are 1.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ni and one N atom.
DOI: 10.17188/1752994
title: Materials Data on Ho(Fe2Ge)2 by Materials Project

description: HoFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Ge atoms. There are four shorter (3.17 Å) and eight longer (3.27 Å) Ho–Fe bond lengths. There are two shorter (2.91 Å) and four longer (2.94 Å) Ho–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Fe atoms.
DOI: 10.17188/1752995
title: Materials Data on LiV(CO3)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: 10.17188/1752996
title: Materials Data on KFe(MoO4)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: 10.17188/1752997
title: Materials Data on Ti2ReMo by Materials Project

description: Ti2MoRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoRe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Re atom. The Ti–Mo bond length is 2.23 Å. The Ti–Re bond length is 2.20 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Re is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1752998
title: Materials Data on RbLu(MoO4)2 by Materials Project

description: RbLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.35 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Lu3+, and one Mo6+ atom.
DOI: 10.17188/1752999
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1753000
title: Materials Data on La2MnFeSe2O3 by Materials Project

description: La2MnFeSe2O3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.38 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) La–O bond lengths. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.83 Å. Both Mn–O bond lengths are 2.07 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.81 Å. Both Fe–O bond lengths are 2.10 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+, two equivalent Mn2+, and two equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mn2+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1753001
title: Materials Data on GaAg3 by Materials Project

description: Ag3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Ga atoms to form AgGa4Ag8 cuboctahedra that share corners with twelve equivalent AgGa4Ag8 cuboctahedra, edges with eight equivalent GaAg12 cuboctahedra, edges with sixteen equivalent AgGa4Ag8 cuboctahedra, faces with four equivalent GaAg12 cuboctahedra, and faces with fourteen equivalent AgGa4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.92 Å. All Ag–Ga bond lengths are 2.92 Å. Ga is bonded to twelve equivalent Ag atoms to form GaAg12 cuboctahedra that share corners with twelve equivalent GaAg12 cuboctahedra, edges with twenty-four equivalent AgGa4Ag8 cuboctahedra, faces with six equivalent GaAg12 cuboctahedra, and faces with twelve equivalent AgGa4Ag8 cuboctahedra.
DOI: 10.17188/1753002
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.96 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.22 Å. In the fifth Mg site, Mg is bonded in an octahedral geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.55 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1753003
title: Materials Data on U2Co12P7 by Materials Project

description: U2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. All U–P bond lengths are 2.86 Å. In the second U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, edges with nine CoP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. All U–P bond lengths are 2.85 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three UP6 pentagonal pyramids, edges with two equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.31 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, edges with three UP6 pentagonal pyramids, an edgeedge with one CoP5 square pyramid, and edges with four CoP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.29 Å) Co–P bond lengths. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four UP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one UP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.12–2.24 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with four UP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one UP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with seven CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.53 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1753004
title: Materials Data on Y5(NiTe)2 by Materials Project

description: Y5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.76 Å) and one longer (3.10 Å) Y–Ni bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.21 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to two Ni and three Te atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Y–Ni bond lengths. There are two shorter (3.23 Å) and one longer (3.54 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.14 Å) Y–Ni bond lengths. There are two shorter (3.19 Å) and one longer (3.35 Å) Y–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.
DOI: 10.17188/1753006
title: Materials Data on LuBC 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: 10.17188/1753007
title: Materials Data on LiVPO5 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: 10.17188/1753009
title: Materials Data on Si3N4 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: 10.17188/1753010
title: Materials Data on K2FeH2OF5 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: 10.17188/1753011
title: Materials Data on Rb2PrCuCl6 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: 10.17188/1753012
title: Materials Data on Rb(WO3)3 by Materials Project

description: Rb(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.48 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of W–O bond distances ranging from 1.94–1.96 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 Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.
DOI: 10.17188/1753013
title: Materials Data on U2S2O19 by Materials Project

description: (USO8)4(O2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four trioxidane molecules and two USO8 ribbons oriented in the (0, 0, 1) direction. In each USO8 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.65 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom.
DOI: 10.17188/1753014
title: Materials Data on Rb3In(IO3)6 by Materials Project

description: Rb3In(IO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.23 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one I5+ atom. The O–I bond length is 1.88 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.80 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1753015
title: Materials Data on Pr3In5 by Materials Project

description: Pr3In5 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 9-coordinate geometry to nine In atoms. There are a spread of Pr–In bond distances ranging from 3.20–3.62 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Pr–In bond distances ranging from 3.31–3.61 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Pr and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Pr and four In atoms. There are two shorter (3.06 Å) and one longer (3.41 Å) In–In bond lengths. In the third In site, In is bonded in a 3-coordinate geometry to six Pr and two equivalent In atoms.
DOI: 10.17188/1753016
title: Materials Data on DyZn12 by Materials Project

description: DyZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.18–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.74 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Dy and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Dy and nine Zn atoms. The Zn–Zn bond length is 2.54 Å.
DOI: 10.17188/1753017
title: Materials Data on FeP2O7 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