cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700916
title: Materials Data on LaZnCo2 by Materials Project

description: LaCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine equivalent Co and three equivalent Zn atoms. There are six shorter (2.93 Å) and three longer (3.27 Å) La–Co bond lengths. All La–Zn bond lengths are 3.10 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve equivalent Co and six Zn atoms. All La–Co bond lengths are 3.30 Å. All La–Zn bond lengths are 3.00 Å. Co is bonded to five La, four equivalent Co, and three Zn atoms to form distorted CoLa5Zn3Co4 cuboctahedra that share corners with two equivalent ZnLa6Co6 cuboctahedra, corners with fifteen equivalent CoLa5Zn3Co4 cuboctahedra, edges with eight equivalent CoLa5Zn3Co4 cuboctahedra, faces with three equivalent ZnLa6Co6 cuboctahedra, and faces with eleven equivalent CoLa5Zn3Co4 cuboctahedra. All Co–Co bond lengths are 2.60 Å. There are two shorter (2.53 Å) and one longer (2.61 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. In the third Zn site, Zn is bonded to six equivalent La and six equivalent Co atoms to form ZnLa6Co6 cuboctahedra that share corners with twelve equivalent CoLa5Zn3Co4 cuboctahedra, edges with six equivalent ZnLa6Co6 cuboctahedra, and faces with eighteen equivalent CoLa5Zn3Co4 cuboctahedra.
DOI: 10.17188/1700917
title: Materials Data on TbMn2O5 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: 10.17188/1700918
title: Materials Data on CaOsN2 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: 10.17188/1700919
title: Materials Data on Ga2CoO4 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: 10.17188/1700921
title: Materials Data on Ba3Ge2(B3O8)2 by Materials Project

description: Ba3Ge2(B3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four BO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.
DOI: 10.17188/1700922
title: Materials Data on Sc3B5O12 by Materials Project

description: Sc3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.33 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.57 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sc3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sc3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sc3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two B3+ atoms.
DOI: 10.17188/1700923
title: Materials Data on ErSi2 by Materials Project

description: ErSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ErSi12 cuboctahedra. There are eight shorter (3.03 Å) and four longer (3.16 Å) Er–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are two shorter (2.34 Å) and one longer (2.42 Å) Si–Si bond lengths.
DOI: 10.17188/1700924
title: Materials Data on Ag2As2O7 by Materials Project

description: Ag2As2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.82 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.07–2.21 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.74–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag2+ and two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1700925
title: Materials Data on V5Fe5Si6 by Materials Project

description: V5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.69 Å. In the second V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.45–2.69 Å. In the third V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.43–2.65 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.38–2.42 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with two equivalent FeSi5 trigonal bipyramids and edges with six VSi5 trigonal bipyramids. There are three shorter (2.36 Å) and two longer (2.62 Å) Fe–Si bond lengths. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four V2+, five Fe+2.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.66 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four V2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to three V2+, six Fe+2.80+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five V2+ and four equivalent Fe+2.80+ atoms.
DOI: 10.17188/1700926
title: Materials Data on Tm3(Si3Pd10)2 by Materials Project

description: Tm3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Tm–Pd bond lengths are 2.82 Å. In the second Tm site, Tm is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Tm–Pd bond lengths are 2.99 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Tm and three equivalent Si atoms to form a mixture of corner and edge-sharing PdTmSi3 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Tm and two equivalent Si atoms. Both Pd–Si bond lengths are 2.42 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1700927
title: Materials Data on Y2CrSbO7 by Materials Project

description: Y2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.21–2.51 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.52 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. All Cr–O bond lengths are 2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OY2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OY2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2CrSb tetrahedra.
DOI: 10.17188/1700928
title: Materials Data on Li2SnPt by Materials Project

description: Li2PtSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pt atoms to form distorted LiPt4 tetrahedra that share corners with twenty-four LiPt4 tetrahedra and faces with four equivalent LiSn4Pt6 tetrahedra. All Li–Pt bond lengths are 2.76 Å. In the second Li site, Li is bonded to six equivalent Pt and four equivalent Sn atoms to form distorted LiSn4Pt6 tetrahedra that share corners with eighteen LiPt4 tetrahedra and faces with sixteen LiSn4Pt6 tetrahedra. All Li–Pt bond lengths are 3.18 Å. All Li–Sn bond lengths are 2.76 Å. Pt is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms.
DOI: 10.17188/1700930
title: Materials Data on PmTa3 by Materials Project

description: PmTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (3.00 Å) and six longer (3.46 Å) Pm–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to four equivalent Pm and four equivalent Ta atoms. All Ta–Ta bond lengths are 3.00 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Ta atoms.
DOI: 10.17188/1700932
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Ce–Se bond distances ranging from 2.85–2.89 Å. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1700934
title: Materials Data on Na3Np by Materials Project

description: Na3Np is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.53–3.83 Å. All Na–Np bond lengths are 3.68 Å. In the second Na site, Na is bonded to eight Na and four equivalent Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. Both Na–Na bond lengths are 3.58 Å. All Na–Np bond lengths are 3.68 Å. Np is bonded to twelve Na atoms to form NpNa12 cuboctahedra that share corners with six equivalent NpNa12 cuboctahedra, corners with twelve NaNa8Np4 cuboctahedra, edges with eighteen NaNa8Np4 cuboctahedra, faces with eight equivalent NpNa12 cuboctahedra, and faces with twelve NaNa8Np4 cuboctahedra.
DOI: 10.17188/1700935
title: Materials Data on Pm3Ga by Materials Project

description: Pm3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Ga atoms to form distorted PmPm8Ga4 cuboctahedra that share corners with twelve equivalent PmPm8Ga4 cuboctahedra, edges with eight equivalent GaPm12 cuboctahedra, edges with sixteen equivalent PmPm8Ga4 cuboctahedra, faces with four equivalent GaPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Ga4 cuboctahedra. All Pm–Pm bond lengths are 3.42 Å. All Pm–Ga bond lengths are 3.42 Å. Ga is bonded to twelve equivalent Pm atoms to form GaPm12 cuboctahedra that share corners with twelve equivalent GaPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Ga4 cuboctahedra, faces with six equivalent GaPm12 cuboctahedra, and faces with twelve equivalent PmPm8Ga4 cuboctahedra.
DOI: 10.17188/1700936
title: Materials Data on LaP3O14 by Materials Project

description: La(PO4)3O2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one La(PO4)3 framework. In the La(PO4)3 framework, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the eighth O site, O is bonded in a water-like geometry to one La and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom.
DOI: 10.17188/1700937
title: Materials Data on U2(SiAu)3 by Materials Project

description: U2(AuSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded to four equivalent U+3.50+, one Au1-, and one Si+1.33- atom to form distorted UU4SiAu octahedra that share corners with four equivalent UU4SiAu octahedra, edges with four equivalent UU4SiAu octahedra, edges with four equivalent AuUSiAu4 octahedra, and edges with four equivalent SiUSi4Au octahedra. The corner-sharing octahedral tilt angles are 0°. All U–U bond lengths are 2.68 Å. The U–Au bond length is 3.05 Å. The U–Si bond length is 2.82 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to one U+3.50+, four equivalent Au1-, and one Si+1.33- atom to form distorted AuUSiAu4 octahedra that share a cornercorner with one SiUSi4Au octahedra, corners with five equivalent AuUSiAu4 octahedra, edges with four equivalent UU4SiAu octahedra, and edges with four equivalent AuUSiAu4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Au bond lengths are 2.68 Å. The Au–Si bond length is 2.57 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two equivalent Si+1.33- atoms. Both Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded to one U+3.50+, one Au1-, and four equivalent Si+1.33- atoms to form distorted SiUSi4Au octahedra that share a cornercorner with one AuUSiAu4 octahedra, corners with five equivalent SiUSi4Au octahedra, edges with four equivalent UU4SiAu octahedra, and edges with four equivalent SiUSi4Au octahedra. The corner-sharing octahedral tilt angles are 0°. All Si–Si bond lengths are 2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to two equivalent Au1- atoms.
DOI: 10.17188/1700938
title: Materials Data on NClO by Materials Project

description: NOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NOCl clusters. N3+ is bonded in a single-bond geometry to one O2- and two equivalent Cl1- atoms. The N–O bond length is 1.14 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) N–Cl bond lengths. O2- is bonded in a single-bond geometry to one N3+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent N3+ atoms.
DOI: 10.17188/1700939
title: Materials Data on Fe2O3F 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