cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.12155553.v12
title: A global dataset for crop production under conventional tillage and no tillage systems

description: Author: <br>Yang Su 1, Benoit Gabrielle 1, David Makowski 2,3 <br>Affiliations: <br>1. UMR ECOSYS, INRAE AgroParisTech, Université Paris-Saclay, 78850 Thiverval-Grignon, France 2. UMR Agronomie, INRAE AgroParisTech, Université Paris-Saclay, 78850 Thiverval-Grignon, France<br>3. Applied mathematics and computer science (MIA 518), INRAE AgroParisTech, Université Paris-Saclay, 75005 Paris, France.<br><br>This dataset includes the results extracted from 413 papers (published between 1983 to 2020), 4403 paired yield observations from CA and CT for 8 major crop species (370 observations for barley (232 for spring barley and 138 for winter barley), 94 observations for cotton, 1690 observations for maize, 195 observation for rice, 160 observations for sorghum, 583 observations for soybean, 61 observations for sunflower, 1250 observations for wheat (209 for spring wheat and 1041 for winter wheat)) in 50 countries from 1980 to 2017. <br>For more information, please contact with author through: yang.su@inrae.fr<br><br>For cite this dataset, please use:Su, Y., Gabrielle, B. & Makowski, D. A global dataset for crop production under conventional tillage and no tillage systems. <i>figshare</i> https://doi.org/10.6084/m9.figshare.12155553 (2020).<br><br><br>
DOI: 10.17188/1187487
title: Materials Data on Tb2Cu(GeO3)4 by Materials Project

description: Tb2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.59 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1187488
title: Materials Data on CdCu2GeSe4 by Materials Project

description: Cu2CdGeSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SeCdCu2Ge tetrahedra.
DOI: 10.17188/1187489
title: Materials Data on CdCN2 by Materials Project

description: CdCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. All Cd–N bond lengths are 2.41 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one C4+ atom.
DOI: 10.17188/1187490
title: Materials Data on TaB by Materials Project

description: TaB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Ta–B bond distances ranging from 2.41–2.57 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Ta3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å.
DOI: 10.17188/1187491
title: Materials Data on LiErO2 by Materials Project

description: LiErO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Er–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Er3 square pyramids.
DOI: 10.17188/1187492
title: Materials Data on LiErO2 by Materials Project

description: LiErO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.23 Å. Er3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.23 Å) and two longer (2.30 Å) Er–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Er3 square pyramids.
DOI: 10.17188/1187493
title: Materials Data on K2Ga3CuSe6 by Materials Project

description: K2CuGa3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.74 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms.
DOI: 10.17188/1187494
title: Materials Data on Yb4As3 by Materials Project

description: Yb4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb+2.25+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (2.97 Å) and three longer (3.19 Å) Yb–As bond lengths. As3- is bonded to eight equivalent Yb+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing AsYb8 hexagonal bipyramids.
DOI: 10.17188/1187495
title: Materials Data on YbSbPd by Materials Project

description: YbPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sb atoms. All Yb–Pd bond lengths are 2.97 Å. All Yb–Sb bond lengths are 2.97 Å. Pd is bonded to four equivalent Yb atoms to form PdYb4 tetrahedra that share corners with four equivalent SbYb4 tetrahedra, corners with twelve equivalent PdYb4 tetrahedra, and edges with six equivalent SbYb4 tetrahedra. Sb is bonded to four equivalent Yb atoms to form SbYb4 tetrahedra that share corners with four equivalent PdYb4 tetrahedra, corners with twelve equivalent SbYb4 tetrahedra, and edges with six equivalent PdYb4 tetrahedra.
DOI: 10.17188/1187496
title: Materials Data on ErVB4 by Materials Project

description: ErVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.76 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.28–2.31 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.81–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å.
DOI: 10.17188/1187497
title: Materials Data on RbCu3S2 by Materials Project

description: RbCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.47 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.37 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and four Cu1+ atoms.
DOI: 10.17188/1187498
title: Materials Data on NaYbSe2 by Materials Project

description: NaYbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.06 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–Se bond lengths are 2.92 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SeNa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187499
title: Materials Data on KYbSe2 by Materials Project

description: KYbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se2- atoms to form KSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–Se bond lengths are 3.35 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Yb–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SeK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187500
title: Materials Data on NiGe by Materials Project

description: NiGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.52 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms.
DOI: 10.17188/1187501
title: Materials Data on Al4CN3O by Materials Project

description: Al4CN3O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C2-, two N+2.67-, and one O2- atom to form a mixture of distorted edge and corner-sharing AlCN2O tetrahedra. The Al–C bond length is 1.98 Å. There is one shorter (1.89 Å) and one longer (1.93 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C2- and three N+2.67- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 2.04 Å. There is two shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to one C2-, two equivalent N+2.67-, and one O2- atom to form corner-sharing AlCN2O tetrahedra. The Al–C bond length is 2.02 Å. Both Al–N bond lengths are 1.87 Å. The Al–O bond length is 1.78 Å. C2- is bonded in a tetrahedral geometry to four Al3+ atoms. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second N+2.67- site, N+2.67- is bonded in a distorted T-shaped geometry to three Al3+ atoms. O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.
DOI: 10.17188/1187502
title: Materials Data on YCuAs2 by Materials Project

description: YCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.94 Å) and four longer (3.06 Å) Y–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent As2- atoms. All As–As bond lengths are 2.76 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1187503
title: Materials Data on DyCuAs2 by Materials Project

description: DyCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.94 Å) and four longer (3.06 Å) Dy–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent As2- atoms. All As–As bond lengths are 2.76 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1187504
title: Materials Data on ErCuAs2 by Materials Project

description: ErCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.92 Å) and four longer (3.04 Å) Er–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent As2- atoms. All As–As bond lengths are 2.75 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1187506
title: Materials Data on Yb(MgSb)2 by Materials Project

description: Yb(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.87 Å) and one longer (2.94 Å) Mg–Sb bond lengths. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Yb–Sb bond lengths are 3.26 Å. Sb3- is bonded to four equivalent Mg2+ and three equivalent Yb2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mg4 pentagonal bipyramids.
DOI: 10.17188/1187507
title: Materials Data on Yb2Ge2Ir by Materials Project

description: Yb2IrGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to two equivalent Ir and six Ge atoms. Both Yb–Ir bond lengths are 3.29 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.29 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Yb–Ir bond distances ranging from 3.14–3.22 Å. There are a spread of Yb–Ge bond distances ranging from 2.99–3.47 Å. Ir is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb, one Ir, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.83 Å.
DOI: 10.17188/1187508
title: Materials Data on LuGeIr by Materials Project

description: LuIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Lu–Ir bond distances ranging from 3.00–3.22 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–2.99 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.54–2.60 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ir atoms.
DOI: 10.17188/1187509
title: Materials Data on As by Materials Project

description: As is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction. As is bonded in a 3-coordinate geometry to three equivalent As atoms. All As–As bond lengths are 2.56 Å.
DOI: 10.17188/1187510
title: Materials Data on Mg by Materials Project

description: Mg is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.10 Å.
DOI: 10.17188/1187511
title: Materials Data on YbC2 by Materials Project

description: YbC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.58 Å) and eight longer (2.77 Å) Yb–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Yb2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1187512
title: Materials Data on CaB4O7 by Materials Project

description: CaB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. There are two inequivalent B3+ sites. In the first 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 1.43–1.55 Å. 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 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.