cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653921
title: Materials Data on ZrMoWO8 by Materials Project

description: ZrWMoO8 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZrWMoO8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.10 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.75 Å) and three longer (1.83 Å) W–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom.
DOI: 10.17188/1653922
title: Materials Data on P2O9 by Materials Project

description: P2O9 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and four water molecules.
DOI: 10.17188/1653923
title: Materials Data on Rb2HgMoF6 by Materials Project

description: Rb2MoHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent MoF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.52 Å. Mo2+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 1.98 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.95 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Mo2+, and one Hg2+ atom.
DOI: 10.17188/1653924
title: Materials Data on FePH5CO4 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: 10.17188/1653925
title: Materials Data on KCN by Materials Project

description: KCN crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.18 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom.
DOI: 10.17188/1653926
title: Materials Data on AlCuGeSe4 by Materials Project

description: CuAlGeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Al3+, and one Ge4+ atom.
DOI: 10.17188/1653927
title: Materials Data on KMg3(SiO3)4 by Materials Project

description: KMg3(SiO3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.05–3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1653928
title: Materials Data on CuSn3 by Materials Project

description: Sn3.0Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Sn atoms to form CuSn12 cuboctahedra that share corners with four equivalent CuSn12 cuboctahedra, corners with eight equivalent SnCu4Sn8 cuboctahedra, edges with eight equivalent CuSn12 cuboctahedra, edges with sixteen equivalent SnCu4Sn8 cuboctahedra, faces with four equivalent CuSn12 cuboctahedra, and faces with fourteen SnCu4Sn8 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.31 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Cu and eight Sn atoms to form SnCu4Sn8 cuboctahedra that share corners with twelve equivalent SnCu4Sn8 cuboctahedra, edges with eight equivalent CuSn12 cuboctahedra, edges with sixteen SnCu4Sn8 cuboctahedra, faces with four equivalent CuSn12 cuboctahedra, and faces with fourteen SnCu4Sn8 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Cu and eight equivalent Sn atoms to form SnCu4Sn8 cuboctahedra that share corners with four equivalent SnCu4Sn8 cuboctahedra, corners with eight equivalent CuSn12 cuboctahedra, edges with twenty-four SnCu4Sn8 cuboctahedra, faces with six equivalent CuSn12 cuboctahedra, and faces with twelve SnCu4Sn8 cuboctahedra.
DOI: 10.17188/1653929
title: Materials Data on LiMnBO3 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: 10.17188/1653930
title: Materials Data on Li3MnO3 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: 10.17188/1653931
title: Materials Data on La2SiC(NO2)2 by Materials Project

description: La2SiC(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.67–2.91 Å. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1653932
title: Materials Data on Cs2HgAuBr6 by Materials Project

description: Cs2AuHgBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.72 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.86 Å. Br1- is bonded to four equivalent Cs1+, one Au2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1653933
title: Materials Data on Bi2Se by Materials Project

description: Bi2Se crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2Se ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. There are one shorter (3.15 Å) and one longer (3.16 Å) Bi–Se bond lengths. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.17 Å. Se2- is bonded to five Bi1+ atoms to form edge-sharing SeBi5 square pyramids.
DOI: 10.17188/1653934
title: Materials Data on Li3BiN2 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: 10.17188/1653935
title: Materials Data on Nb4Ga5 by Materials Project

description: Nb4Ga5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.72–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and six Ga atoms. There are four shorter (2.97 Å) and four longer (3.04 Å) Nb–Nb bond lengths. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 7-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.68–2.87 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and eight Ga atoms. The Nb–Nb bond length is 2.87 Å. There are a spread of Nb–Ga bond distances ranging from 2.76–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.67–3.02 Å. In the sixth Nb site, Nb is bonded in a 8-coordinate geometry to nine Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.74–3.24 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb and ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.92–3.15 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. There are one shorter (2.81 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Nb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.75 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six Nb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to eight Nb and four Ga atoms. There are one shorter (2.59 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to six Nb and five Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Nb and two Ga atoms. The Ga–Ga bond length is 2.75 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to seven Nb and three Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Nb and six Ga atoms. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1653937
title: Materials Data on Hg4SbHO6 by Materials Project

description: Hg4SbHO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.41 Å. In the third Hg2+ site, Hg2+ is bonded to one H1+ and four O2- atoms to form HgHO4 square pyramids that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. The Hg–H bond length is 2.01 Å. There are a spread of Hg–O bond distances ranging from 2.12–2.36 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The Hg–H bond length is 1.67 Å. There are one shorter (2.10 Å) and one longer (2.35 Å) Hg–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HgHO4 square pyramids. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. H1+ is bonded in a bent 120 degrees geometry to two Hg2+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom.
DOI: 10.17188/1653938
title: Materials Data on TeC4S4(N2F)4 by Materials Project

description: C4TeS4(N2F)4 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4TeS4(N2F)4 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. The C–S bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.39 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+, one Te4+, and one F1- atom. The S–F bond length is 1.63 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1- and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1653939
title: Materials Data on Ca(CO2)2 by Materials Project

description: CaC2O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C3+ atom.
DOI: 10.17188/1653940
title: Materials Data on Li3Mn(FeO2)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: 10.6084/m9.figshare.13670500
title: A robot-assisted therapy to increase muscle strength in hemiplegic gait rehabilitation. SPIRIT 2013 Checklist

description: A robot-assisted therapy to increase muscle strength in hemiplegic gait rehabilitation, clinical trial protocol according to SPIRIT (Standard Protocol Items: Recommendations for Interventional Trials)
DOI: 10.17188/1653941
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: 10.17188/1653944
title: Materials Data on Ce2Ga5Cu3 by Materials Project

description: Ce2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.34 Å) Ce–Cu bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.22–3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.99 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1653945
title: Materials Data on MgFe(Si2O5)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