cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208162
title: Materials Data on UPS by Materials Project

description: UPS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent P3- and five equivalent S2- atoms. All U–P bond lengths are 2.90 Å. There are four shorter (2.75 Å) and one longer (2.86 Å) U–S bond lengths. P3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent P3- atoms. All P–P bond lengths are 2.66 Å. S2- is bonded to five equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing SU5 trigonal bipyramids.
DOI: 10.17188/1208163
title: Materials Data on Cd(GaS2)2 by Materials Project

description: CdGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.
DOI: 10.17188/1208164
title: Materials Data on TlNO2 by Materials Project

description: TlNO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.37 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one N3+ atom.
DOI: 10.17188/1208165
title: Materials Data on CeCo3B2 by Materials Project

description: CeCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 2.91 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1208167
title: Materials Data on Th(MnSi)2 by Materials Project

description: Th(MnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.10 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1208168
title: Materials Data on Ce2Fe14B by Materials Project

description: Ce2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ce–Fe bond distances ranging from 3.04–3.36 Å. The Ce–B bond length is 2.90 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Ce–Fe bond distances ranging from 3.00–3.21 Å. Both Ce–B bond lengths are 3.24 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ce and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the third Fe site, Fe is bonded to three Ce and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Ce, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ce, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to four Ce and eight Fe atoms to form a mixture of face and corner-sharing FeCe4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Ce and six Fe atoms.
DOI: 10.17188/1208169
title: Materials Data on Cr3Pt by Materials Project

description: Cr3Pt crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Pt atoms. Both Cr–Cr bond lengths are 2.34 Å. All Cr–Pt bond lengths are 2.61 Å. Pt is bonded to twelve equivalent Cr atoms to form a mixture of face and edge-sharing PtCr12 cuboctahedra.
DOI: 10.17188/1208170
title: Materials Data on Tb(SiNi)2 by Materials Project

description: TbNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.06 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1208171
title: Materials Data on CuSbS2 by Materials Project

description: CuSbS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent SbS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent SbS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SCu2Sb2 tetrahedra.
DOI: 10.17188/1208172
title: Materials Data on Tm(SiNi)2 by Materials Project

description: Tm(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 3.03 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1208173
title: Materials Data on TmAu by Materials Project

description: TmAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tm–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1208174
title: Materials Data on ScAlO3 by Materials Project

description: ScAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Al3+ atoms to form distorted corner-sharing OSc2Al2 trigonal pyramids.
DOI: 10.17188/1208175
title: Materials Data on BMo2C by Materials Project

description: Mo2BC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to one B3- and five equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoBC5 square pyramids. The Mo–B bond length is 2.76 Å. There are one shorter (2.16 Å) and four longer (2.19 Å) Mo–C bond lengths. In the second Mo+3.50+ site, Mo+3.50+ is bonded in a 1-coordinate geometry to six equivalent B3- and one C4- atom. There are four shorter (2.32 Å) and two longer (2.34 Å) Mo–B bond lengths. The Mo–C bond length is 2.09 Å. B3- is bonded in a 9-coordinate geometry to seven Mo+3.50+ and two equivalent B3- atoms. Both B–B bond lengths are 1.82 Å. C4- is bonded to six Mo+3.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1208176
title: Materials Data on Ba(CuSe)2 by Materials Project

description: BaCu2Se2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.43 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.
DOI: 10.17188/1208177
title: Materials Data on V4GaS8 by Materials Project

description: GaV4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent VS6 octahedra. There are three shorter (2.31 Å) and three longer (2.54 Å) V–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent V+3.25+ and one Ga3+ atom to form a mixture of corner and edge-sharing SV3Ga tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.
DOI: 10.17188/1208178
title: Materials Data on Tl(CoSe)2 by Materials Project

description: TlCo2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.34 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.44 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1208179
title: Materials Data on HoCuSi by Materials Project

description: HoCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ho–Si bond lengths are 3.02 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ho3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1208180
title: Materials Data on CaSiPt by Materials Project

description: CaPtSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing CaSi4 tetrahedra. There are three shorter (3.20 Å) and one longer (3.25 Å) Ca–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pt–Si bond lengths are 2.33 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1208181
title: Materials Data on CoN by Materials Project

description: CoN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded to four equivalent N3- atoms to form corner-sharing CoN4 tetrahedra. All Co–N bond lengths are 1.84 Å. N3- is bonded to four equivalent Co3+ atoms to form corner-sharing NCo4 tetrahedra.
DOI: 10.17188/1208182
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1208183
title: Materials Data on NaSbO3 by Materials Project

description: NaSbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent SbO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.35 Å) and three longer (2.61 Å) Na–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.01 Å) and three longer (2.04 Å) Sb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1208184
title: Materials Data on AgAsSe2 by Materials Project

description: AgAsSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.85 Å. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All As–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeAg3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208185
title: Materials Data on Ba(PRu)2 by Materials Project

description: Ba(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.46 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1208186
title: Materials Data on Er(MnGe)2 by Materials Project

description: ErMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Er–Ge bond lengths are 3.05 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1208187
title: Materials Data on Sr(FeAs)2 by Materials Project

description: SrFe2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.29 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1208188
title: Materials Data on Fe5Si3 by Materials Project

description: Fe5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.57 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.40+ and six equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.34 Å. All Fe–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to nine Fe+2.40+ atoms.
DOI: 10.17188/1208189
title: Materials Data on MnCo2Si by Materials Project

description: Co2MnSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded in a 8-coordinate geometry to eight equivalent Co1+ and six equivalent Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1208190
title: Materials Data on NaYbS2 by Materials Project

description: NaYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.93 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SNa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208191
title: Materials Data on KLiTe by Materials Project

description: KLiTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent Te2- atoms. There are four shorter (3.60 Å) and one longer (3.64 Å) K–Te bond lengths. Li1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing LiTe4 tetrahedra. All Li–Te bond lengths are 2.88 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1208192
title: Materials Data on Si2N2O by Materials Project

description: Si2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.64 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1208212
title: Materials Data on MgAlSi by Materials Project

description: AlMgSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Si atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Mg–Al bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–2.93 Å. Al is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Si atoms. There are a spread of Al–Si bond distances ranging from 2.57–2.63 Å. Si is bonded in a 9-coordinate geometry to five equivalent Mg and four equivalent Al atoms.
DOI: 10.17188/1208215
title: Materials Data on ZrNbP by Materials Project

description: ZrNbP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to five equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.73–3.03 Å. Nb is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.70 Å. P is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Nb atoms.