cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681593
title: Materials Data on BaU2I2O13 by Materials Project

description: BaU2O13I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.25 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. In the second U site, U is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.86–2.65 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two U and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Ba atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one U atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ba and three U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one I atom. The O–I bond length is 1.83 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one U atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ba and one I atom. The O–I bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1681594
title: Materials Data on Li8TiFe7(PO4)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: 10.17188/1681595
title: Materials Data on Zr3Co8Si by Materials Project

description: Zr3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.83 Å) and three longer (2.85 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and one Si atom. There are a spread of Zr–Co bond distances ranging from 2.71–3.04 Å. The Zr–Si bond length is 2.99 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and three equivalent Si atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.88 Å. All Zr–Si bond lengths are 2.85 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Zr, six Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. Both Co–Si bond lengths are 3.01 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Si atom to form a mixture of edge, face, and corner-sharing CoZr5Co6Si cuboctahedra. There are two shorter (2.40 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Si bond length is 2.50 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Si atoms to form CoZr3Co6Si3 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr3Co6Si3 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. All Co–Si bond lengths are 2.81 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. Si is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.
DOI: 10.17188/1681596
title: Materials Data on Tb3Ce by Materials Project

description: Tb3Ce is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Ce atoms to form TbTb8Ce4 cuboctahedra that share corners with twelve equivalent TbTb8Ce4 cuboctahedra, edges with eight equivalent CeTb12 cuboctahedra, edges with sixteen TbTb8Ce4 cuboctahedra, faces with four equivalent CeTb12 cuboctahedra, and faces with fourteen TbTb8Ce4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tb–Tb bond lengths. All Tb–Ce bond lengths are 3.52 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Ce atoms to form TbTb8Ce4 cuboctahedra that share corners with four equivalent TbTb8Ce4 cuboctahedra, corners with eight equivalent CeTb12 cuboctahedra, edges with twenty-four TbTb8Ce4 cuboctahedra, faces with six equivalent CeTb12 cuboctahedra, and faces with twelve TbTb8Ce4 cuboctahedra. All Tb–Ce bond lengths are 3.54 Å. Ce is bonded to twelve Tb atoms to form CeTb12 cuboctahedra that share corners with four equivalent CeTb12 cuboctahedra, corners with eight equivalent TbTb8Ce4 cuboctahedra, edges with eight equivalent CeTb12 cuboctahedra, edges with sixteen equivalent TbTb8Ce4 cuboctahedra, faces with four equivalent CeTb12 cuboctahedra, and faces with fourteen TbTb8Ce4 cuboctahedra.
DOI: 10.17188/1681597
title: Materials Data on CeNdHg2 by Materials Project

description: NdCeHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.29 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Ce atoms.
DOI: 10.17188/1681598
title: Materials Data on Mn2NbGa by Materials Project

description: NbMn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMn2Ga ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mn atoms. Both Nb–Mn bond lengths are 2.37 Å. Mn is bonded in a linear geometry to one Nb and one Ga atom. The Mn–Ga bond length is 2.57 Å. Ga is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1681599
title: Materials Data on Ho3Sn7 by Materials Project

description: HoSn4Ho2Sn3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one Ho2Sn3 sheet oriented in the (0, 0, 1) direction and one HoSn4 sheet oriented in the (0, 0, 1) direction. In the Ho2Sn3 sheet, Ho is bonded in a distorted hexagonal planar geometry to four equivalent Ho and two equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.39 Å) Ho–Ho bond lengths. Both Ho–Sn bond lengths are 3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are two shorter (3.01 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the HoSn4 sheet, Ho is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four equivalent Sn atoms. Both Ho–Ho bond lengths are 3.01 Å. All Ho–Sn bond lengths are 3.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.34 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å.
DOI: 10.17188/1681600
title: Materials Data on Sr4La(CoO3)5 by Materials Project

description: Sr4La(CoO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.73 Å. There are three inequivalent Co+3.80+ sites. In the first Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the second Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There is two shorter (1.85 Å) and four longer (1.98 Å) Co–O bond length. In the third Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co+3.80+ atoms.
DOI: 10.17188/1681601
title: Materials Data on C3S4 by Materials Project

description: C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C+2.67+ atom.
DOI: 10.17188/1681602
title: Materials Data on Nd3(SnPd)5 by Materials Project

description: Nd3(PdSn)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.11–3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to seven Pd and eight Sn atoms. There are a spread of Nd–Pd bond distances ranging from 2.92–3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.32–3.60 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to six Pd and four Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.29 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Nd–Sn bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.90–3.06 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.81 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.82 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–2.87 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.91 Å. There are a spread of Pd–Sn bond distances ranging from 2.72–3.01 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Nd, three Pd, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Nd, four Pd, and one Sn atom. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd, six Pd, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Pd atoms. In the sixth Sn site, Sn is bonded to four equivalent Nd, four equivalent Pd, and four Sn atoms to form distorted face-sharing SnNd4Sn4Pd4 cuboctahedra.
DOI: 10.17188/1681603
title: Materials Data on SrCa3Mn4O12 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: 10.17188/1681604
title: Materials Data on Nb2CrMo by Materials Project

description: Nb2MoCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoCr ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Cr atom. The Nb–Mo bond length is 2.23 Å. The Nb–Cr bond length is 2.46 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Cr is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1681606
title: Materials Data on Li4Ti3MnO8 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: 10.17188/1681607
title: Materials Data on ZrSe by Materials Project

description: ZrSe is Millerite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.89 Å. In the second Zr2+ site, Zr2+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.89 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr2+ atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Zr2+ atoms.
DOI: 10.17188/1681609
title: Materials Data on Na3InF6 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: 10.17188/1681610
title: Materials Data on NbCr3(CuS4)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: 10.17188/1681611
title: Materials Data on Nd4MgCo by Materials Project

description: Nd4MgCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Nd bond distances ranging from 3.38–3.61 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Nd, and three equivalent Co atoms. All Nd–Nd bond lengths are 3.56 Å. All Nd–Co bond lengths are 2.85 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Nd, and two equivalent Co atoms. There are four shorter (3.69 Å) and four longer (3.70 Å) Nd–Nd bond lengths. Both Nd–Co bond lengths are 3.55 Å. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Nd, and two equivalent Co atoms. Both Nd–Co bond lengths are 2.84 Å. Co is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1681612
title: Materials Data on Mn(NbSe2)4 by Materials Project

description: Mn(NbSe2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent MnSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent MnSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.59 Å) and four longer (2.64 Å) Nb–Se bond lengths. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Mn–Se bond lengths are 2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.
DOI: 10.17188/1681613
title: Materials Data on VFe3(PO4)6 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: 10.17188/1681614
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1681615
title: Materials Data on Li3MgNi3O8 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