cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189171
title: Materials Data on PrB6 by Materials Project

description: PrB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Pr–B bond lengths are 3.05 Å. B is bonded in a 1-coordinate geometry to four equivalent Pr and five equivalent B atoms. There is one shorter (1.66 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1189172
title: Materials Data on TbB6 by Materials Project

description: TbB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Tb–B bond lengths are 3.01 Å. B is bonded in a 1-coordinate geometry to four equivalent Tb and five equivalent B atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1189173
title: Materials Data on SmC2 by Materials Project

description: SmC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.54 Å) and eight longer (2.75 Å) Sm–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Sm2+ and one C1- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1189174
title: Materials Data on GdC2 by Materials Project

description: GdC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.49 Å) and eight longer (2.72 Å) Gd–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Gd and one C atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1189175
title: Materials Data on Mg13Al14 by Materials Project

description: Mg13Al14 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to fourteen Al atoms. There are eight shorter (3.02 Å) and six longer (3.06 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Al atoms. All Mg–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to four Mg and four Al atoms. There are three shorter (2.79 Å) and one longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to five Mg and four equivalent Al atoms.
DOI: 10.17188/1189176
title: Materials Data on YSi2 by Materials Project

description: YSi2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded to twelve Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are a spread of Y–Si bond distances ranging from 3.07–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. There are two shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1189177
title: Materials Data on DySi2 by Materials Project

description: DySi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing DySi12 cuboctahedra. There are eight shorter (3.07 Å) and four longer (3.14 Å) Dy–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. There are two shorter (2.34 Å) and one longer (2.40 Å) Si–Si bond lengths.
DOI: 10.17188/1189178
title: Materials Data on Se by Materials Project

description: Se is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Se is bonded to four equivalent Se atoms to form corner-sharing SeSe4 tetrahedra. All Se–Se bond lengths are 2.75 Å.
DOI: 10.17188/1189179
title: Materials Data on Hf2Al by Materials Project

description: Hf2Al is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to one Hf and four equivalent Al atoms. The Hf–Hf bond length is 2.93 Å. All Hf–Al bond lengths are 2.91 Å. Al is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Al atoms. Both Al–Al bond lengths are 2.61 Å.
DOI: 10.17188/1189180
title: Materials Data on Zr2Al by Materials Project

description: Zr2Al is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to one Zr and four equivalent Al atoms. The Zr–Zr bond length is 2.95 Å. All Zr–Al bond lengths are 2.93 Å. Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1189181
title: Materials Data on ThIr by Materials Project

description: ThIr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to seven equivalent Ir atoms. There are a spread of Th–Ir bond distances ranging from 2.91–3.34 Å. Ir is bonded in a 5-coordinate geometry to seven equivalent Th atoms.
DOI: 10.17188/1189182
title: Materials Data on ThRu by Materials Project

description: ThRu crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to seven equivalent Ru atoms. There are a spread of Th–Ru bond distances ranging from 2.84–3.31 Å. Ru is bonded in a 5-coordinate geometry to seven equivalent Th and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.95 Å.
DOI: 10.17188/1189183
title: Materials Data on TlFeS2 by Materials Project

description: TlFeS2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.33 Å. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1189184
title: Materials Data on AlCu3 by Materials Project

description: Cu3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight equivalent Cu and six equivalent Al atoms. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 2.92 Å. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Cu–Al bond lengths are 2.53 Å. Al is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms.
DOI: 10.17188/1189185
title: Materials Data on VOs by Materials Project

description: VOs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All V–Os bond lengths are 2.62 Å. Os2- is bonded in a body-centered cubic geometry to eight equivalent V2+ atoms.
DOI: 10.17188/1189186
title: Materials Data on CdTe by Materials Project

description: CdTe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.88 Å) Cd–Te bond lengths. Te2- is bonded to four equivalent Cd2+ atoms to form corner-sharing TeCd4 tetrahedra.
DOI: 10.17188/1189187
title: Materials Data on Zr2Si by Materials Project

description: Zr2Si is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent Zr2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.67 Å.
DOI: 10.17188/1189188
title: Materials Data on Sr(GaAu)2 by Materials Project

description: Sr(AuGa)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Au and eight Ga atoms. There are four shorter (3.47 Å) and four longer (3.51 Å) Sr–Au bond lengths. There are four shorter (3.48 Å) and four longer (3.52 Å) Sr–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Ga atoms. There are one shorter (2.61 Å) and four longer (2.67 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ga atoms. All Au–Ga bond lengths are 2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sr and five Au atoms. In the second Ga site, Ga is bonded to four equivalent Sr and four equivalent Au atoms to form a mixture of distorted edge and face-sharing GaSr4Au4 tetrahedra.
DOI: 10.17188/1189189
title: Materials Data on ScAl2Ni by Materials Project

description: ScNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to three equivalent Ni atoms. There are one shorter (2.65 Å) and two longer (2.92 Å) Sc–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to three equivalent Ni atoms.
DOI: 10.17188/1189190
title: Materials Data on YbAl2Ni by Materials Project

description: YbNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to three equivalent Ni atoms. There are one shorter (2.68 Å) and two longer (3.02 Å) Yb–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to three equivalent Ni atoms.
DOI: 10.17188/1189191
title: Materials Data on Sr(CdGa)2 by Materials Project

description: Sr(CdGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Cd and eight equivalent Ga atoms. All Sr–Cd bond lengths are 3.68 Å. All Sr–Ga bond lengths are 3.49 Å. Cd is bonded to four equivalent Sr and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing CdSr4Ga4 tetrahedra. All Cd–Ga bond lengths are 2.81 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Cd, and one Ga atom. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1189192
title: Materials Data on YbAlAu by Materials Project

description: YbAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to five equivalent Au and six equivalent Al atoms. There are a spread of Yb–Au bond distances ranging from 3.01–3.16 Å. There are a spread of Yb–Al bond distances ranging from 3.14–3.40 Å. Au is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.66–2.75 Å. Al is bonded to six equivalent Yb and four equivalent Au atoms to form a mixture of distorted corner, edge, and face-sharing AlYb6Au4 tetrahedra.
DOI: 10.17188/1189193
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second 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 (1.63 Å) Si–O bond length. There are three 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 equivalent Si4+ atoms.
DOI: 10.17188/1189194
title: Materials Data on Nd3Au4 by Materials Project

description: Nd3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Nd–Au bond distances ranging from 3.00–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a distorted octahedral geometry to six equivalent Nd atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven equivalent Nd atoms. In the third Au site, Au is bonded in a 6-coordinate geometry to six equivalent Nd atoms.
DOI: 10.17188/1189195
title: Materials Data on Yb(Al5Fe)2 by Materials Project

description: YbFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Yb–Fe bond lengths are 3.43 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.63 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–3.00 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. There are one shorter (2.59 Å) and three longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to one Yb, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlYbAl9Fe2 cuboctahedra. There are one shorter (2.73 Å) and two longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. The Al–Al bond length is 2.76 Å.
DOI: 10.17188/1189196
title: Materials Data on TaN by Materials Project

description: TaN crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ta–N bond lengths are 2.05 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.18 Å. N3- is bonded to five Ta3+ atoms to form a mixture of distorted corner and edge-sharing NTa5 trigonal bipyramids.
DOI: 10.17188/1189197
title: Materials Data on SmCuSn by Materials Project

description: SmCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.99 Å) and three longer (3.54 Å) Sm–Cu bond lengths. There are three shorter (3.16 Å) and three longer (3.32 Å) Sm–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Sn atoms. There are three shorter (2.72 Å) and one longer (3.12 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Cu atoms.
DOI: 10.17188/1189198
title: Materials Data on NdAl by Materials Project

description: AlNd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Nd–Al bond lengths are 3.23 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1189199
title: Materials Data on Al2Cu by Materials Project

description: Al2Cu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.51 Å. Al is bonded in a 4-coordinate geometry to four equivalent Cu atoms.
DOI: 10.17188/1189200
title: Materials Data on BaBe2Si2O7 by Materials Project

description: BaBe2Si2O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.18 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom.
DOI: 10.17188/1189201
title: Materials Data on Ni3Pt by Materials Project

description: Ni3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Ni atoms to form PtNi12 cuboctahedra that share corners with twelve equivalent PtNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Pt4 cuboctahedra, faces with six equivalent PtNi12 cuboctahedra, and faces with twelve equivalent NiNi8Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.58 Å. Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å.
DOI: 10.17188/1189202
title: Materials Data on Ge by Materials Project

description: Ge is BC8 structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 trigonal pyramids. There are three shorter (2.53 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 trigonal pyramids. There are one shorter (2.50 Å) and two longer (2.54 Å) Ge–Ge bond lengths.
DOI: 10.17188/1189203
title: Materials Data on ErTe by Materials Project

description: ErTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Te bond lengths are 3.05 Å. Te is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing TeEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189204
title: Materials Data on CoCu2Sn by Materials Project

description: CoCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Co–Cu bond lengths are 2.62 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.62 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1189205
title: Materials Data on AlCu3 by Materials Project

description: Cu3Al is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with eight equivalent AlCu12 cuboctahedra, corners with ten CuAl4Cu8 cuboctahedra, edges with eighteen CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with fourteen CuAl4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.61 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with four equivalent AlCu12 cuboctahedra, corners with fourteen CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with sixteen CuAl4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.60 Å. There are a spread of Cu–Al bond distances ranging from 2.59–2.61 Å. Al is bonded to twelve Cu atoms to form AlCu12 cuboctahedra that share corners with two equivalent AlCu12 cuboctahedra, corners with sixteen CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve equivalent CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with fourteen CuAl4Cu8 cuboctahedra.
DOI: 10.17188/1189206
title: Materials Data on BaEr2F8 by Materials Project

description: Er2BaF8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.77–2.96 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.24–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Er3+ atoms.