cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282071
title: Materials Data on Li2FeCo3O8 by Materials Project

description: Li2FeCo3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is three shorter (1.92 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent CoO6 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.89 Å) and one longer (1.97 Å) Fe–O bond length. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.67+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Co+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe3+ and three equivalent Co+3.67+ atoms to form distorted OFeCo3 trigonal pyramids that share corners with six OLiCo3 trigonal pyramids and edges with three equivalent OLiFeCo2 trigonal pyramids.
DOI: 10.17188/1282072
title: Materials Data on NaMn3O4 (SG:12) 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: 10.17188/1282073
title: Materials Data on ZnMo3 by Materials Project

description: Mo3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Zn atoms to form distorted MoZn4Mo8 cuboctahedra that share corners with twelve equivalent MoZn4Mo8 cuboctahedra, edges with eight equivalent ZnMo12 cuboctahedra, edges with sixteen equivalent MoZn4Mo8 cuboctahedra, faces with four equivalent ZnMo12 cuboctahedra, and faces with fourteen equivalent MoZn4Mo8 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Zn bond lengths are 2.79 Å. Zn is bonded to twelve equivalent Mo atoms to form ZnMo12 cuboctahedra that share corners with twelve equivalent ZnMo12 cuboctahedra, edges with twenty-four equivalent MoZn4Mo8 cuboctahedra, faces with six equivalent ZnMo12 cuboctahedra, and faces with twelve equivalent MoZn4Mo8 cuboctahedra.
DOI: 10.17188/1282074
title: Materials Data on ErMgZn2 by Materials Project

description: MgErZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.94 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 2.94 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1282075
title: Materials Data on Er2PdRh by Materials Project

description: Er2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Er–Rh bond lengths are 2.98 Å. All Er–Pd bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1282076
title: Materials Data on YbAsPd by Materials Project

description: YbPdAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are two shorter (3.15 Å) and four longer (3.30 Å) Yb–Pd bond lengths. There are one shorter (2.92 Å) and four longer (2.96 Å) Yb–As bond lengths. Pd is bonded to six equivalent Yb, two equivalent Pd, and four As atoms to form a mixture of distorted edge, face, and corner-sharing PdYb6As4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.90 Å. All Pd–As bond lengths are 2.69 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Pd atoms.
DOI: 10.17188/1282077
title: Materials Data on Rb4Zr6CCl18 by Materials Project

description: Rb4Zr6Cl18C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.97 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.61 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.65 Å. C4- is bonded to six Zr3+ atoms to form CZr6 octahedra that share corners with four equivalent ClRb3Zr tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Zr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Zr3+ atom to form distorted ClRb3Zr tetrahedra that share a cornercorner with one CZr6 octahedra, corners with two equivalent ClRb3Zr tetrahedra, and edges with two equivalent ClRb3Zr tetrahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1282078
title: Materials Data on RbFeSe2 by Materials Project

description: RbFeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with six equivalent FeSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with five equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.59–3.75 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent RbSe8 hexagonal bipyramids, edges with five equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent FeSe4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Fe–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1282080
title: Materials Data on Sc2Sb by Materials Project

description: Sc2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.05 Å. In the second Sc site, Sc is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ScSb5 square pyramids. There are one shorter (2.95 Å) and four longer (3.03 Å) Sc–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1282081
title: Materials Data on TiAlNi2 by Materials Project

description: Ni2AlTi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.55 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1282082
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1282083
title: Materials Data on Lu3U by Materials Project

description: ULu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to twelve equivalent Lu atoms to form ULu12 cuboctahedra that share corners with six equivalent ULu12 cuboctahedra, corners with twelve equivalent LuLu8U4 cuboctahedra, edges with eighteen equivalent LuLu8U4 cuboctahedra, faces with eight equivalent ULu12 cuboctahedra, and faces with twelve equivalent LuLu8U4 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.45 Å) U–Lu bond lengths. Lu is bonded to four equivalent U and eight equivalent Lu atoms to form LuLu8U4 cuboctahedra that share corners with four equivalent ULu12 cuboctahedra, corners with fourteen equivalent LuLu8U4 cuboctahedra, edges with six equivalent ULu12 cuboctahedra, edges with twelve equivalent LuLu8U4 cuboctahedra, faces with four equivalent ULu12 cuboctahedra, and faces with sixteen equivalent LuLu8U4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.40–3.49 Å.
DOI: 10.17188/1282084
title: Materials Data on Sb by Materials Project

description: Sb is Tungsten structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sb is bonded in a body-centered cubic geometry to eight equivalent Sb atoms. There are six shorter (3.27 Å) and two longer (3.30 Å) Sb–Sb bond lengths.
DOI: 10.17188/1282085
title: Materials Data on TiFeO4 (SG:119) 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: 10.17188/1282086
title: Materials Data on ThUO4 by Materials Project

description: UThO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.38 Å. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. O2- is bonded to two equivalent U4+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh2U2 tetrahedra.
DOI: 10.17188/1282087
title: Materials Data on Li3Mn(PO4)2 (SG:12) 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: 10.17188/1282088
title: Materials Data on Li2Ti3O6 by Materials Project

description: Li2Ti3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.00 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.
DOI: 10.17188/1282089
title: Materials Data on Ca3TiNiO6 by Materials Project

description: Ca3TiNiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ti–O bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent TiO6 octahedra. All Ni–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Ni2+ atom.
DOI: 10.17188/1282090
title: Materials Data on Li6Co5Ni3O16 (SG:8) 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: 10.17188/1282091
title: Materials Data on LiTi6O12 by Materials Project

description: LiTi6O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.13 Å. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms.
DOI: 10.17188/1282092
title: Materials Data on Li4CrNi3O8 (SG:166) 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: 10.17188/1282093
title: Materials Data on SmMg2Sc by Materials Project

description: Mg2SmSc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Sc atoms. All Mg–Sm bond lengths are 3.23 Å. All Mg–Sc bond lengths are 3.23 Å. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Sc atoms. All Sm–Sc bond lengths are 3.72 Å. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Sm atoms.
DOI: 10.17188/1282094
title: Materials Data on Mn6O7F5 (SG:5) 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: 10.17188/1282095
title: Materials Data on CeCoSi2 by Materials Project

description: CeCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.07–3.20 Å. Co4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.35 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Ce4+ and four equivalent Co4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å.
DOI: 10.17188/1282096
title: Materials Data on NaCdO3 by Materials Project

description: NaCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All Na–O bond lengths are 3.01 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.13 Å. O is bonded in a linear geometry to four equivalent Na and two equivalent Cd atoms.
DOI: 10.17188/1282097
title: Materials Data on NbS2 by Materials Project

description: NbS2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.50 Å) Nb–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1282098
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–I bond distances ranging from 3.43–3.51 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (3.15 Å) and four longer (3.22 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.
DOI: 10.17188/1282099
title: Materials Data on HoLuAg2 by Materials Project

description: LuHoAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.10 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.10 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.