cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738719
title: Materials Data on TlB5O12 by Materials Project

description: TlB5O12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TlB5O12 ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.06 Å) and one longer (2.54 Å) Tl–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.46 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a single-bond geometry to one Tl atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom.
DOI: 10.17188/1738720
title: Materials Data on BaAlSn4O7 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: 10.17188/1738721
title: Materials Data on Fe2PbN2 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: 10.17188/1738722
title: Materials Data on Ho13Zn58 by Materials Project

description: Ho13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.03–3.31 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.97–3.24 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.02–3.22 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.65 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.99 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.67–2.73 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.74 Å. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.58 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to three Ho and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.02 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Ho and five Zn atoms. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Ho and seven Zn atoms. There are one shorter (2.62 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra.
DOI: 10.17188/1738723
title: Materials Data on Rb3Ti by Materials Project

description: Rb3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ti atoms to form distorted RbRb8Ti4 cuboctahedra that share corners with twelve equivalent RbRb8Ti4 cuboctahedra, edges with eight equivalent TiRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ti4 cuboctahedra, faces with four equivalent TiRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Ti4 cuboctahedra. All Rb–Rb bond lengths are 4.40 Å. All Rb–Ti bond lengths are 4.40 Å. Ti is bonded to twelve equivalent Rb atoms to form TiRb12 cuboctahedra that share corners with twelve equivalent TiRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Ti4 cuboctahedra, faces with six equivalent TiRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ti4 cuboctahedra.
DOI: 10.17188/1738724
title: Materials Data on Na2AlInF6 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: 10.17188/1738725
title: Materials Data on Dy3(SiNi3)2 by Materials Project

description: Dy3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.93 Å) Dy–Ni bond lengths. All Dy–Si bond lengths are 3.11 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of face and corner-sharing SiDy6Ni6 cuboctahedra.
DOI: 10.17188/1738726
title: Materials Data on FeH2Cl5O3 by Materials Project

description: FeH2O3Cl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeH2O3Cl5 ribbons oriented in the (0, 1, 0) direction. Fe is bonded in a distorted tetrahedral geometry to one O and three Cl atoms. The Fe–O bond length is 1.89 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Fe–Cl bond lengths. H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.69 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Cl atom. The O–Cl bond length is 1.62 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Fe and one H atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1738728
title: Materials Data on K2InAuBr6 by Materials Project

description: K2AuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.91 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.79 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1738729
title: Materials Data on Hf2Be17 by Materials Project

description: Be17Hf2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are ten inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.11–2.40 Å. The Be–Hf bond length is 2.63 Å. In the second Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.34 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Be–Hf bond lengths. In the third Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. There are a spread of Be–Hf bond distances ranging from 2.72–2.87 Å. In the fourth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. There are a spread of Be–Hf bond distances ranging from 2.71–2.83 Å. In the fifth Be site, Be is bonded to ten Be and two equivalent Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are four shorter (2.13 Å) and two longer (2.29 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.85 Å. In the sixth Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are one shorter (2.10 Å) and six longer (2.40 Å) Be–Be bond lengths. The Be–Hf bond length is 2.63 Å. In the seventh Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.29 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Be–Hf bond lengths. In the eighth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are two shorter (2.22 Å) and one longer (2.35 Å) Be–Be bond lengths. There are a spread of Be–Hf bond distances ranging from 2.74–2.83 Å. In the ninth Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. All Be–Be bond lengths are 2.40 Å. The Be–Hf bond length is 2.58 Å. In the tenth Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. Both Be–Be bond lengths are 2.16 Å. Both Be–Hf bond lengths are 2.68 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to nineteen Be atoms. In the second Hf site, Hf is bonded in a 8-coordinate geometry to twenty Be atoms. In the third Hf site, Hf is bonded in a 10-coordinate geometry to nineteen Be atoms. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to eighteen Be atoms.
DOI: 10.17188/1738730
title: Materials Data on FeH2(CO2)2 by Materials Project

description: Fe(HCOO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Fe(HCOO)2 ribbons oriented in the (0, 1, 0) direction. Fe2+ is bonded in an octahedral geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 1.72 Å. There are two shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one Fe2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C2+ atom.
DOI: 10.17188/1738731
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are three shorter (3.07 Å) and six longer (3.15 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.09 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. All Li–Li bond lengths are 3.15 Å. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi6Mg6 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.15 Å. There are three shorter (3.05 Å) and three longer (3.09 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with eight LiLi9Mg3 cuboctahedra, and faces with twelve MgLi3Mg9 cuboctahedra. There are three shorter (3.12 Å) and six longer (3.15 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.
DOI: 10.17188/1738732
title: Materials Data on Li3V4(OF3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738733
title: Materials Data on UCuSn by Materials Project

description: UCuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, six equivalent Cu, and six equivalent Sn atoms. Both U–U bond lengths are 2.92 Å. All U–Cu bond lengths are 3.19 Å. All U–Sn bond lengths are 3.19 Å. Cu is bonded in a distorted q6 geometry to six equivalent U and five equivalent Sn atoms. There are three shorter (2.84 Å) and two longer (2.92 Å) Cu–Sn bond lengths. Sn is bonded in a distorted q6 geometry to six equivalent U and five equivalent Cu atoms.
DOI: 10.17188/1738734
title: Materials Data on SrLiLa7Fe3O16 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: 10.17188/1738735
title: Materials Data on NaTl3Cu4(TeO6)2 by Materials Project

description: NaTl3Cu4Te2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are two shorter (2.40 Å) and four longer (2.51 Å) Na–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–O bond distances ranging from 1.98–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.82 Å) and four longer (3.10 Å) Tl–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Cu2+, one Tl1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, two Tl1+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+, one Tl1+, and one Te6+ atom to form distorted corner-sharing OTlCu2Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, two equivalent Cu2+, two equivalent Tl1+, and one Te6+ atom.
DOI: 10.17188/1738736
title: Materials Data on Bi2Sb2Te3 by Materials Project

description: (BiSb)2Te3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form distorted BiBi3Te3 octahedra that share corners with three equivalent SbTe6 octahedra, corners with three equivalent TeBi3Sb3 octahedra, edges with three equivalent SbTe6 octahedra, edges with three equivalent TeBi3Sb3 octahedra, and edges with six equivalent BiBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 10°. All Bi–Bi bond lengths are 3.08 Å. All Bi–Te bond lengths are 3.52 Å. Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiBi3Te3 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent BiBi3Te3 octahedra, and edges with nine equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (3.06 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb atoms to form TeBi3Sb3 octahedra that share corners with three equivalent BiBi3Te3 octahedra, corners with three equivalent TeSb6 octahedra, edges with three equivalent BiBi3Te3 octahedra, and edges with nine TeBi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second Te2- site, Te2- is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1738738
title: Materials Data on BaCd3 by Materials Project

description: BaCd3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve Cd atoms to form a mixture of distorted corner and face-sharing BaCd12 cuboctahedra. There are a spread of Ba–Cd bond distances ranging from 3.63–3.81 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.14–3.23 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six Cd atoms. There are one shorter (3.12 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six Cd atoms.
DOI: 10.17188/1738739
title: Materials Data on UCrSe3 by Materials Project

description: UCrSe3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.83–3.19 Å. Cr3+ is bonded to six Se2- atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent Cr3+ atoms to form distorted corner-sharing SeU2Cr2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Cr3+ atoms.