cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689790
title: Materials Data on ErCo5P3 by Materials Project

description: ErCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. There are a spread of Er–P bond distances ranging from 2.78–2.84 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.30 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent ErP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one ErP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1689791
title: Materials Data on BaH2Br2O7 by Materials Project

description: BaH2O7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1689792
title: Materials Data on Er(Ni2P)2 by Materials Project

description: ErNi4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.80 Å) and four longer (2.83 Å) Er–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ni atoms.
DOI: 10.17188/1689793
title: Materials Data on Dy12(OsC3)5 by Materials Project

description: Dy12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.49 Å) and two longer (2.54 Å) Dy–C bond lengths. In the second Dy3+ site, Dy3+ is bonded to five C+1.87- atoms to form distorted DyC5 square pyramids that share a cornercorner with one CDy4OsC octahedra, corners with three equivalent DyC5 square pyramids, and an edgeedge with one DyC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–C bond distances ranging from 2.38–2.54 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.87 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to four Dy3+, one Os+1.60-, and one C+1.87- atom to form distorted CDy4OsC octahedra that share corners with six CDy4OsC octahedra, corners with two equivalent DyC5 square pyramids, and edges with six CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 44–73°. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Dy3+ and two equivalent Os+1.60- atoms to form CDy4Os2 octahedra that share corners with four equivalent CDy4Os2 octahedra and edges with six CDy4OsC octahedra. The corner-sharing octahedra tilt angles range from 1–35°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Dy3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Dy3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 5–73°.
DOI: 10.17188/1689794
title: Materials Data on Y3Rh2 by Materials Project

description: Y3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Rh atoms to form edge-sharing YRh4 tetrahedra. All Y–Rh bond lengths are 2.92 Å. In the second Y site, Y is bonded to six Rh atoms to form distorted YRh6 octahedra that share an edgeedge with one YRh6 octahedra and an edgeedge with one YRh4 tetrahedra. There are a spread of Y–Rh bond distances ranging from 2.87–3.24 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Y–Rh bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.77–3.47 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.91–3.50 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Y atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Y atoms. In the third Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Y atoms. In the fourth Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight Y atoms. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1689795
title: Materials Data on K2ZnCr4(HO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1689796
title: Materials Data on Ni(HO)2 by Materials Project

description: Ni(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(OH)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ni2+ and one H1+ atom.
DOI: 10.17188/1689797
title: Materials Data on RbCrCuF6 by Materials Project

description: RbCrCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.37 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.94 Å) and four longer (2.08 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one Cr3+, and one Cu2+ atom.
DOI: 10.5281/zenodo.4479897
title: Data and Code for "Phase-dependent microwave response of a graphene Josephson junction"

description: This data set contains the measurement data and its metadata of the publication "Phase-dependent microwave response of a graphene Josephson junction". Additionally, the MatLab scripts for raw data processing are provided.
DOI: 10.17188/1689798
title: Materials Data on Mn2Pt(CO)12 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: 10.17188/1689799
title: Materials Data on Li3CoF6 by Materials Project

description: Li3CoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CoF6 octahedra. All Li–F bond lengths are 2.68 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.95 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.84 Å. F1- is bonded in a distorted linear geometry to five Li1+ and one Co3+ atom.
DOI: 10.17188/1689800
title: Materials Data on Li6V3P8O29 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: 10.17188/1689801
title: Materials Data on Er3Si11Pt23 by Materials Project

description: Er3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing ErPt8 cuboctahedra. All Er–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Er3+ and three Si+1.82+ atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Pt–Si bond lengths. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.
DOI: 10.17188/1689802
title: Materials Data on Li2MnV(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: 10.17188/1689806
title: Materials Data on Cs2AgBiCl6 by Materials Project

description: Cs2BiAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.75 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.73 Å. Cl1- is bonded to four equivalent Cs1+, one Ag1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing ClCs4AgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1689807
title: Materials Data on Ge2SeS by Materials Project

description: Ge2SeS crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Ge2SeS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and one S2- atom. Both Ge–Se bond lengths are 2.58 Å. The Ge–S bond length is 2.44 Å. In the second Ge2+ site, Ge2+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Ge–Se bond length is 2.61 Å. Both Ge–S bond lengths are 2.48 Å. Se2- is bonded in a 3-coordinate geometry to three Ge2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Ge2+ atoms.
DOI: 10.17188/1689808
title: Materials Data on Li2Fe2SiO6 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: 10.17188/1689809
title: Materials Data on CuPb2(ClO)2 by Materials Project

description: CuPb2(OCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.01 Å. Both Cu–Cl bond lengths are 2.94 Å. Pb2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pb–O bond lengths are 2.66 Å. There are four shorter (3.08 Å) and one longer (3.46 Å) Pb–Cl bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to one Cu2+ and five equivalent Pb2+ atoms.
DOI: 10.17188/1689810
title: Materials Data on Zr6B(Cl3O4)6 by Materials Project

description: Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.
DOI: 10.17188/1689811
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.19 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the sixth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.09 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.11 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to eleven Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.
DOI: 10.17188/1689812
title: Materials Data on Ho5Pb4 by Materials Project

description: Ho5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing HoPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ho–Pb bond distances ranging from 3.09–3.28 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Ho–Pb bond distances ranging from 3.14–3.87 Å. In the third Ho site, Ho is bonded to six Pb atoms to form a mixture of corner and face-sharing HoPb6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ho–Pb bond distances ranging from 3.11–3.26 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Ho atoms. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Pb site, Pb is bonded in a 8-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1689813
title: Materials Data on Er2Si4Mo3 by Materials Project

description: Er2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded to seven Si4- atoms to form distorted ErSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent ErSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent ErSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent ErSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Er–Si bond distances ranging from 2.79–3.02 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent ErSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent ErSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.64–2.69 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent ErSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent ErSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent ErSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1689815
title: Materials Data on Ni3(P2O7)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