cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736893
title: Materials Data on ZrTiFe4 by Materials Project

description: ZrTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.95 Å. Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Fe atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Fe bond distances ranging from 2.73–2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ti, and six Fe atoms to form FeZr3Ti3Fe6 cuboctahedra that share corners with eighteen FeTi6Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeTi6Fe6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1736895
title: Materials Data on K2RbAsI6 by Materials Project

description: (K)2RbAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAsI6 framework. In the RbAsI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.45 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.87 Å. I1- is bonded in a linear geometry to one Rb1+ and one As3+ atom.
DOI: 10.17188/1736896
title: Materials Data on MgCd3 by Materials Project

description: MgCd3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form distorted MgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Mg–Cd bond lengths are 3.04 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgCd6 cuboctahedra, corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.27 Å.
DOI: 10.17188/1736897
title: Materials Data on Rh(N2O3)3 by Materials Project

description: Rh(N2O3)3 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of one nsc241243 molecule. Rh4+ is bonded in a 6-coordinate geometry to three equivalent N+2.33+ and three equivalent O2- atoms. All Rh–N bond lengths are 1.82 Å. All Rh–O bond lengths are 2.21 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Rh4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.
DOI: 10.17188/1736898
title: Materials Data on LiMn2F7 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: 10.17188/1736899
title: Materials Data on Rb2LiAuF6 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: 10.17188/1736900
title: Materials Data on K2LiBiI6 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: 10.17188/1736901
title: Materials Data on Nb6OsAu by Materials Project

description: Nb6OsAu crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Os, and two equivalent Au atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Os bond lengths are 2.90 Å. Both Nb–Au bond lengths are 2.92 Å. Os is bonded to twelve equivalent Nb atoms to form OsNb12 cuboctahedra that share edges with six equivalent OsNb12 cuboctahedra and faces with eight equivalent AuNb12 cuboctahedra. Au is bonded to twelve equivalent Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra and faces with eight equivalent OsNb12 cuboctahedra.
DOI: 10.17188/1736902
title: Materials Data on NdCdGa by Materials Project

description: NdCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.35 Å) and four longer (3.55 Å) Nd–Cd bond lengths. There are one shorter (3.15 Å) and four longer (3.17 Å) Nd–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Nd, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.20 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms.
DOI: 10.17188/1736903
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first 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 2.76–3.02 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.09 Å. In the fourth 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 2.74–3.02 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 2.75–3.02 Å. In the sixth 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 2.75–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1736904
title: Materials Data on NaSi2O5 by Materials Project

description: NaSi2O5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.67–1.85 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.
DOI: 10.17188/1736905
title: Materials Data on K4PdPt(NO2)8 by Materials Project

description: (K(NO2)2)4PtPd crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two palladium molecules, two platinum molecules, and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.23 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.
DOI: 10.17188/1736906
title: Materials Data on KBaHg2 by Materials Project

description: KBaHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KBaHg2 ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to two equivalent Hg atoms. Both K–Hg bond lengths are 3.59 Å. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.66 Å. Hg is bonded in a linear geometry to one K and one Ba atom.
DOI: 10.17188/1736907
title: Materials Data on TiNb(BiO3)3 by Materials Project

description: Bi3TiNbO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.61 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.67 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1736908
title: Materials Data on Rb2BiAuBr6 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: 10.17188/1736909
title: Materials Data on LiMn3(P3O10)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: 10.17188/1736910
title: Materials Data on CaZnPd by Materials Project

description: CaPdZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to six equivalent Pd and six equivalent Zn atoms. There are a spread of Ca–Pd bond distances ranging from 3.03–3.52 Å. There are a spread of Ca–Zn bond distances ranging from 3.13–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ca and four equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.68 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Pd atoms.
DOI: 10.25318/1410038401-fra
title: Emploi selon l'industrie, régions métropolitaines de recensement, données annuelles

description: Nombre d'employés selon le Système de classification des industries de l'Amérique du Nord (SCIAN) et la région métropolitaine de recensement, 5 dernières années.
DOI: 10.17188/1736911
title: Materials Data on GeSb by Materials Project

description: GeSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ge3+ is bonded to four equivalent Sb3- atoms to form corner-sharing GeSb4 tetrahedra. All Ge–Sb bond lengths are 2.78 Å. Sb3- is bonded to four equivalent Ge3+ atoms to form corner-sharing SbGe4 tetrahedra.
DOI: 10.17188/1736912
title: Materials Data on Cs2KSbBr6 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: 10.17188/1736913
title: Materials Data on PmNdRu2 by Materials Project

description: PmNdRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pm–Ru bond lengths are 3.04 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nd–Ru bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.
DOI: 10.17188/1736914
title: Materials Data on KIO3 by Materials Project

description: KIO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two hypoiodous acid molecules and one K2O5I sheet oriented in the (1, 1, -1) direction. In the K2O5I sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.24–2.39 Å. In the second K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.22–2.36 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.22–2.39 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.26–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.72 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.01 Å) O–I bond length. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 2.16 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 2-coordinate geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a 1-coordinate geometry to three O2- atoms.
DOI: 10.17188/1736915
title: Materials Data on AgAsO3 by Materials Project

description: AgAsO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.40 Å) and three longer (2.70 Å) Ag–O bond lengths. As5+ is bonded to six equivalent O2- atoms to form edge-sharing AsO6 octahedra. There is three shorter (1.87 Å) and three longer (1.89 Å) As–O bond length. O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two equivalent As5+ atoms.
DOI: 10.17188/1736916
title: Materials Data on MgAl by Materials Project

description: MgAl is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Al atoms to form corner-sharing MgAl4 tetrahedra. All Mg–Al bond lengths are 2.79 Å. Al is bonded to four equivalent Mg atoms to form corner-sharing AlMg4 tetrahedra.
DOI: 10.17188/1736917
title: Materials Data on HfCrAgS4 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: 10.17188/1736918
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+1.33- atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.68–2.98 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.06 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.51 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and two Si+1.33- atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1736919
title: Materials Data on Li2Mn3SnO8 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: 10.17188/1736921
title: Materials Data on Li4V3Cr5O16 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