cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714013
title: Materials Data on U5As3Se2 by Materials Project

description: U5As3Se2 is Heusler-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to five As and three equivalent Se atoms. There are a spread of U–As bond distances ranging from 3.03–3.06 Å. All U–Se bond lengths are 3.05 Å. In the second U site, U is bonded in a body-centered cubic geometry to four equivalent As and four equivalent Se atoms. All U–As bond lengths are 3.05 Å. All U–Se bond lengths are 3.05 Å. There are three inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight U atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. In the third As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. Se is bonded in a body-centered cubic geometry to eight U atoms.
DOI: 10.17188/1714015
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.35 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.35 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å.
DOI: 10.17188/1714016
title: Materials Data on CeSiAg by Materials Project

description: CeAgSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing CeSi6 cuboctahedra. All Ce–Si bond lengths are 3.25 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ag–Si bond lengths are 2.53 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1714017
title: Materials Data on Li2FeP2O7 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: 10.17188/1714018
title: Materials Data on Ba5P4 by Materials Project

description: Ba5P4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.23–3.78 Å. In the second Ba2+ site, Ba2+ is bonded to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ba–P bond distances ranging from 3.29–3.54 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.31 Å.
DOI: 10.17188/1714019
title: Materials Data on K2PtO6 by Materials Project

description: K2PtO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.13 Å. Pt is bonded in a linear geometry to two equivalent O atoms. Both Pt–O bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent K and one O atom to form a mixture of edge and corner-sharing OK4O trigonal bipyramids. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Pt, and one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1714020
title: Materials Data on CaVP2O7 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: 10.17188/1714021
title: Materials Data on MnSiO3 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: 10.17188/1714022
title: Materials Data on Zn4SnN4 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: 10.17188/1714023
title: Materials Data on DyThRu2 by Materials Project

description: ThDyRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Th–Ru bond lengths are 3.01 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Dy atoms.
DOI: 10.17188/1714024
title: Materials Data on U2Ta3Ge4 by Materials Project

description: U2Ta3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of U–Ge bond distances ranging from 2.86–3.01 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded to six Ge atoms to form distorted corner-sharing TaGe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–Ge bond distances ranging from 2.74–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, six Ta, and one Ge atom.
DOI: 10.17188/1714025
title: Materials Data on Sc2SnAu2 by Materials Project

description: Sc2Au2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.83 Å) and four longer (2.90 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.37 Å. Au is bonded in a 6-coordinate geometry to six equivalent Sc and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.05 Å. Sn is bonded to eight equivalent Sc and four equivalent Au atoms to form a mixture of distorted face and corner-sharing SnSc8Au4 cuboctahedra.
DOI: 10.17188/1714026
title: Materials Data on Ba3Cd(SnS4)2 by Materials Project

description: Ba3CdSn2S8 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.59 Å. Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom.
DOI: 10.17188/1714027
title: Materials Data on FeH14SO11 by Materials Project

description: Fe(H2O)6Fe(H2O)8(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two iron hexahydrate molecules, two iron octahydrate molecules, and four sulfuric acid molecules.
DOI: 10.17188/1714028
title: Materials Data on ErMnFeO5 by Materials Project

description: ErMnFeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.49 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with two equivalent MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom.
DOI: 10.17188/1714029
title: Materials Data on Mg2FeIrO6 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: 10.17188/1714030
title: Materials Data on B10H11C2 by Materials Project

description: B6C2H7(BH)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and two B6C2H7 clusters. In each B6C2H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.72 Å) and one longer (1.74 Å) B–C bond length. The B–H bond length is 1.18 Å. In the second B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.72 Å) and one longer (1.74 Å) B–C bond length. The B–H bond length is 1.18 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to four B and two C+3.50- atoms. There is one shorter (1.54 Å) and one longer (1.66 Å) C–C bond length. In the second C+3.50- site, C+3.50- is bonded in a 1-coordinate geometry to four B, one C+3.50-, and one H+0.64+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C+3.50- atom.
DOI: 10.17188/1714031
title: Materials Data on Li4Ti3VO8 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: 10.17188/1714032
title: Materials Data on Co3(AsO4)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: 10.17188/1714033
title: Materials Data on Zr5SnPb3 by Materials Project

description: Zr5Pb3Sn crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrSn2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.01–3.17 Å. Both Zr–Sn bond lengths are 2.92 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra.
DOI: 10.17188/1714034
title: Materials Data on Li2CoNi3O8 by Materials Project

description: Li2CoNi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (2.08 Å) and four longer (2.17 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with five equivalent OLi2CoNi2 square pyramids and edges with four equivalent OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with five equivalent OLi2Ni3 square pyramids and edges with four equivalent OLi2CoNi2 square pyramids.
DOI: 10.17188/1714035
title: Materials Data on Mo2P3O13 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: 10.17188/1714036
title: Materials Data on Rb3Nd by Materials Project

description: Rb3Nd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Nd atoms. All Rb–Rb bond lengths are 4.66 Å. All Rb–Nd bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight Rb and four equivalent Nd atoms to form RbRb8Nd4 cuboctahedra that share corners with twelve equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with ten equivalent RbRb8Nd4 cuboctahedra. All Rb–Rb bond lengths are 4.35 Å. All Rb–Nd bond lengths are 4.66 Å. Nd is bonded to twelve Rb atoms to form NdRb12 cuboctahedra that share corners with four equivalent NdRb12 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Nd4 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with eight equivalent RbRb8Nd4 cuboctahedra.
DOI: 10.17188/1714038
title: Materials Data on Mn6O7F5 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: 10.17188/1714039
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.79 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.17 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.03 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.54 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1714040
title: Materials Data on Li2ZnSi by Materials Project

description: Li2ZnSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one Li1+, one Zn2+, and three equivalent Si4- atoms. The Li–Li bond length is 2.45 Å. The Li–Zn bond length is 2.48 Å. All Li–Si bond lengths are 2.56 Å. Zn2+ is bonded in a linear geometry to two equivalent Li1+ atoms. Si4- is bonded in a distorted hexagonal planar geometry to six equivalent Li1+ atoms.
DOI: 10.17188/1714041
title: Materials Data on MnNiO2 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