cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206708
title: Materials Data on NaAl11O17 by Materials Project

description: NaAl11O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.85 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.70 Å) and three longer (1.79 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1206710
title: Materials Data on U(SiPt)2 by Materials Project

description: UPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All U–Pt bond lengths are 3.29 Å. Pt2- is bonded to four equivalent U4+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PtU4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1206711
title: Materials Data on TlCr5Se8 by Materials Project

description: TlCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.52 Å) and two longer (2.54 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.64 Å. Tl1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.
DOI: 10.17188/1206712
title: Materials Data on H3ClO by Materials Project

description: H3OCl crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three H3OCl sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.91 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.
DOI: 10.17188/1206713
title: Materials Data on CeAlO3 by Materials Project

description: CeAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form distorted CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.45–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1206714
title: Materials Data on NaYF4 by Materials Project

description: NaYF4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.43 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.31 Å. F1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing FNa2Y2 tetrahedra.
DOI: 10.17188/1206715
title: Materials Data on PbF4 by Materials Project

description: PbF4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PbF4 sheets oriented in the (0, 0, 1) direction. Pb4+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.19 Å) Pb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pb4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Pb4+ atoms.
DOI: 10.17188/1206717
title: Materials Data on Tl(MoSe)3 by Materials Project

description: (MoSe)3Tl crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two ramor molecules and one MoSe ribbon oriented in the (0, 0, 1) direction. In the MoSe ribbon, Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. Se is bonded in a 4-coordinate geometry to four equivalent Mo atoms.
DOI: 10.17188/1206718
title: Materials Data on Tm2MgS4 by Materials Project

description: MgTm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.59 Å) and four longer (3.13 Å) Mg–S bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tm–S bond distances ranging from 2.66–3.10 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.
DOI: 10.17188/1206719
title: Materials Data on Eu(CuSi)2 by Materials Project

description: EuCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.13 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1206720
title: Materials Data on LiSbS2 by Materials Project

description: LiSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.78 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.75 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. There are two shorter (2.72 Å) and one longer (2.75 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths.
DOI: 10.17188/1206721
title: Materials Data on Cu4SnP10 by Materials Project

description: Cu4SnP10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P+0.60- atoms to form CuP4 tetrahedra that share corners with twelve PCuSnP2 tetrahedra. All Cu–P bond lengths are 2.27 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P+0.60- atoms. All Cu–P bond lengths are 2.26 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P+0.60- atoms. All Sn–P bond lengths are 2.75 Å. There are four inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Cu1+ and two P+0.60- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra. Both P–P bond lengths are 2.19 Å. In the second P+0.60- site, P+0.60- is bonded to one Cu1+ and three equivalent P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. In the third P+0.60- site, P+0.60- is bonded to one Cu1+ and three P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.60- site, P+0.60- is bonded to one Cu1+, one Sn2+, and two equivalent P+0.60- atoms to form distorted PCuSnP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra.
DOI: 10.17188/1206722
title: Materials Data on K2NaAs by Materials Project

description: K2NaAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (3.56 Å) and three longer (3.57 Å) K–As bond lengths. Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 3.11 Å. As3- is bonded in a 11-coordinate geometry to eight equivalent K1+ and three equivalent Na1+ atoms.
DOI: 10.17188/1206724
title: Materials Data on Mn2CrO4 by Materials Project

description: Mn2CrO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.05 Å) and two longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr4+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr4+ and three Mn2+ atoms.
DOI: 10.17188/1206725
title: Materials Data on AgSbF6 by Materials Project

description: AgSbF6 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.55 Å. Sb5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sb–F bond lengths are 1.93 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb5+ atom.
DOI: 10.17188/1206727
title: Materials Data on Sr(LaS2)2 by Materials Project

description: Sr(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.17 Å) Sr–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. S2- is bonded to two equivalent Sr2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing SSr2La4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1206729
title: Materials Data on Ce2CdS4 by Materials Project

description: Ce2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.23 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.72 Å) and four longer (3.26 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1206730
title: Materials Data on Co2CuO4 by Materials Project

description: CuCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.99 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–O bond lengths are 1.95 Å. O2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCo3Cu trigonal pyramids.
DOI: 10.17188/1206731
title: Materials Data on Yb(SiRu)2 by Materials Project

description: Yb(RuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.25 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1206732
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Si8O15 framework. In the Si8O15 framework, there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1206733
title: Materials Data on Na3AlF6 by Materials Project

description: Na3AlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.90 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are two shorter (2.26 Å) and four longer (2.32 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There is two shorter (1.83 Å) and four longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.
DOI: 10.17188/1206734
title: Materials Data on Zn(InSe2)2 by Materials Project

description: ZnIn2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms.
DOI: 10.17188/1206735
title: Materials Data on Ca(BO2)2 by Materials Project

description: CaB2O4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms.
DOI: 10.17188/1206736
title: Materials Data on Ce2CdSe4 by Materials Project

description: Ce2CdSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.93–3.36 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.85 Å) and four longer (3.42 Å) Cd–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Cd2+ atoms.