cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726951
title: Materials Data on Ce4Al2O9 by Materials Project

description: Ce4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent CeO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.33–2.49 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–3.00 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with three equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CeO7 hexagonal pyramids, corners with two equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–50°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ce3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom.
DOI: 10.17188/1726952
title: Materials Data on Tm2Mo4O15 by Materials Project

description: Tm2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent TmO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent TmO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Mo6+ atom.
DOI: 10.17188/1726953
title: Materials Data on NbCuSe2 by Materials Project

description: NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with nine equivalent CuSe4 trigonal pyramids, edges with six equivalent NbSe6 pentagonal pyramids, and a faceface with one CuSe4 trigonal pyramid. There are three shorter (2.63 Å) and three longer (2.67 Å) Nb–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with nine equivalent NbSe6 pentagonal pyramids, corners with six equivalent CuSe4 trigonal pyramids, and a faceface with one NbSe6 pentagonal pyramid. There are one shorter (2.35 Å) and three longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb3+ and one Cu1+ atom.
DOI: 10.17188/1726954
title: Materials Data on Ca5Y7Al16Cr2(SiO24)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: 10.17188/1726955
title: Materials Data on TiGeRh2 by Materials Project

description: TiRh2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiRh2Ge ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.06 Å. Rh is bonded in a linear geometry to one Ti and one Ge atom. The Rh–Ge bond length is 2.38 Å. Ge is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1726957
title: Materials Data on ZrZnPd2 by Materials Project

description: ZrPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.80 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.80 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1726960
title: Materials Data on Pb by Materials Project

description: Pb is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.56 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.56 Å.
DOI: 10.17188/1726962
title: Materials Data on TlIn2GaSe4 by Materials Project

description: TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.
DOI: 10.17188/1726963
title: Materials Data on LiMnPO4 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: 10.17188/1726964
title: Materials Data on La2Zn5Pb by Materials Project

description: La2Zn5Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to thirteen Zn and two equivalent Pb atoms. There are a spread of La–Zn bond distances ranging from 3.17–3.33 Å. Both La–Pb bond lengths are 3.46 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Zn and four equivalent Pb atoms. There are a spread of La–Zn bond distances ranging from 3.31–3.72 Å. All La–Pb bond lengths are 3.39 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.98 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to five La, three equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.81 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to five La, four equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.74 Å. Pb is bonded in a 3-coordinate geometry to six La and three Zn atoms.
DOI: 10.17188/1726965
title: Materials Data on Ba4Cu3SnO9 by Materials Project

description: Ba4Cu3SnO9 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.86 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuSn octahedra, and faces with four equivalent OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Sn4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1726966
title: Materials Data on Li2V6O13 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: 10.17188/1726967
title: Materials Data on Li7Ni5O12 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: 10.17188/1726968
title: Materials Data on Mn(BiTe2)2 by Materials Project

description: Bi2MnTe4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2MnTe4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn–Te bond lengths are 2.94 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent MnTe6 octahedra, edges with three equivalent MnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (3.07 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing TeMn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1726969
title: Materials Data on ZrAlFe4 by Materials Project

description: ZrFe4Al is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Fe and four equivalent Al atoms. All Zr–Fe bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.93 Å. Fe is bonded to three equivalent Zr, six equivalent Fe, and three equivalent Al atoms to form a mixture of corner, edge, and face-sharing FeZr3Al3Fe6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.80 Å. Al is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms.
DOI: 10.17188/1726970
title: Materials Data on Po(NCl3)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: 10.17188/1726971
title: Materials Data on Li2VGa3O8 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: 10.17188/1726972
title: Materials Data on CdC4S4(N5O3)2 by Materials Project

description: CdC4S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4S4(N3O)3 clusters. In each CdC4S4(N3O)3 cluster, Cd2+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are three shorter (2.57 Å) and one longer (2.63 Å) Cd–S bond lengths. The Cd–O bond length is 2.93 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.81 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.80 Å. In the fourth C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.82 Å. There are nine inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fifth N+0.20+ site, N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the sixth N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the seventh N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the eighth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the ninth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+0.20+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.
DOI: 10.17188/1726973
title: Materials Data on Ca9Cr(PO4)7 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: 10.17188/1726974
title: Materials Data on LiZrS2 by Materials Project

description: LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent ZrS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with six equivalent LiS6 pentagonal pyramids, and a faceface with one ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.60 Å) and three longer (2.77 Å) Li–S bond lengths. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with nine equivalent LiS6 pentagonal pyramids, edges with six equivalent ZrS6 octahedra, edges with three equivalent LiS6 pentagonal pyramids, and a faceface with one LiS6 pentagonal pyramid. There are three shorter (2.61 Å) and three longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing SLi3Zr3 octahedra.
DOI: 10.17188/1726975
title: Materials Data on Mn(BO4)4 by Materials Project

description: Mn(BO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mn(BO4)4 clusters. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.59–1.92 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a water-like geometry to two B and one O atom. The O–O bond length is 2.04 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Mn atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1726976
title: Materials Data on LiAuF6 by Materials Project

description: LiAuF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–F bond lengths are 2.06 Å. Au5+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Au–F bond lengths are 1.95 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Au5+ atom.
DOI: 10.17188/1726977
title: Materials Data on Pr2AlNi2 by Materials Project

description: Pr2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.93 Å) and four longer (2.99 Å) Pr–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–Al bond lengths are 2.55 Å. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.17188/1726978
title: Materials Data on MgO2 by Materials Project

description: MgO2 is pyrite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.11 Å. O is bonded in a 4-coordinate geometry to three equivalent Mg and one O atom. The O–O bond length is 1.49 Å.