cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728987
title: Materials Data on K2YInCl6 by Materials Project

description: (K)2YInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one YInCl6 framework. In the YInCl6 framework, Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.64 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.03 Å. Cl1- is bonded in a linear geometry to one Y3+ and one In1+ atom.
DOI: 10.17188/1728988
title: Materials Data on MgSiRu2 by Materials Project

description: MgRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgRu2Si ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ru atoms. Both Mg–Ru bond lengths are 2.73 Å. Ru is bonded in a linear geometry to one Mg and one Si atom. The Ru–Si bond length is 2.15 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1728989
title: Materials Data on TaSiTc2 by Materials Project

description: TaTc2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaTc2Si ribbons oriented in the (1, 0, 0) direction. Ta5+ is bonded in a linear geometry to two equivalent Tc+0.50- atoms. Both Ta–Tc bond lengths are 2.25 Å. Tc+0.50- is bonded in a distorted linear geometry to one Ta5+ and one Si4- atom. The Tc–Si bond length is 2.31 Å. Si4- is bonded in a linear geometry to two equivalent Tc+0.50- atoms.
DOI: 10.17188/1728990
title: Materials Data on Sr5Nb5O17 by Materials Project

description: Sr5Nb5O17 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.05 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.13 Å. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.87–2.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.80+ atom to form distorted corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.80+ atom.
DOI: 10.17188/1728991
title: Materials Data on RbMn4(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1728992
title: Materials Data on Na4Sr2TiAs4 by Materials Project

description: Na4Sr2TiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.41 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.96–3.28 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.94–3.27 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.97–3.31 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.62 Å. Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with six NaAs4 trigonal pyramids and edges with three NaAs4 trigonal pyramids. There are a spread of Ti–As bond distances ranging from 2.47–2.52 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom.
DOI: 10.17188/1728994
title: Materials Data on LiCrPO4 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: 10.17188/1728995
title: Materials Data on Y2Fe17N3 by Materials Project

description: Y2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent N atoms. All Y–N bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two Y and four Fe atoms to form NY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent NY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1728997
title: Materials Data on Mg16Al12Pb by Materials Project

description: Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.27 Å. The Mg–Pb bond length is 3.11 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Pb atom. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. The Mg–Pb bond length is 3.58 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 3.18–3.27 Å. The Mg–Pb bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.76 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Pb bond length is 3.16 Å. Pb is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.
DOI: 10.17188/1728998
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.77 Å) Bi–O bond lengths. 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 2.15–3.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1728999
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.81 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.84 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.78 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.06 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.93 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.71 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.66 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1729000
title: Materials Data on NaU3O8 by Materials Project

description: NaU3O8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.68 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of U–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Na1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U5+ atoms.
DOI: 10.17188/1729001
title: Materials Data on YbInO3 by Materials Project

description: YbInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Yb–O bond lengths are 2.91 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent In3+ atoms.
DOI: 10.17188/1729003
title: Materials Data on Mg4VN4 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: 10.17188/1729004
title: Materials Data on Mg2CdHg by Materials Project

description: Mg2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Mg–Hg bond lengths are 3.02 Å. All Mg–Cd bond lengths are 3.02 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1729005
title: Materials Data on V2Fe2Pb(O4F)2 by Materials Project

description: V2Fe2Pb(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.99 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with four equivalent FeO4F2 octahedra and corners with six equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.59 Å) and two longer (2.63 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and one Pb2+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1729006
title: Materials Data on VCr2Fe3(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: 10.17188/1729007
title: Materials Data on BaV2Cu(AgO4)2 by Materials Project

description: BaV2Cu(AgO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent AgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–85°. There are a spread of Ag–O bond distances ranging from 2.33–2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra and corners with six equivalent AgO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, two equivalent Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom.
DOI: 10.17188/1729008
title: Materials Data on La3SiI3 by Materials Project

description: La3SiI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La+2.33+ is bonded to two equivalent Si4- and four equivalent I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both La–Si bond lengths are 2.98 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) La–I bond lengths. Si4- is bonded to six equivalent La+2.33+ atoms to form edge-sharing SiLa6 octahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La+2.33+ atoms.
DOI: 10.17188/1729009
title: Materials Data on Al2O3 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