cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316681
title: Materials Data on KHfCuS3 by Materials Project

description: KCuHfS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.45 Å. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with two equivalent HfS6 octahedra, edges with two equivalent HfS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.58 Å) and two longer (2.60 Å) Hf–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent HfS6 octahedra. There are two shorter (2.29 Å) and two longer (2.33 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Hf4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Hf4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1316682
title: Materials Data on Ac3Tl by Materials Project

description: Ac3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Tl atoms to form distorted AcAc8Tl4 cuboctahedra that share corners with four equivalent TlAc12 cuboctahedra, corners with fourteen equivalent AcAc8Tl4 cuboctahedra, edges with six equivalent TlAc12 cuboctahedra, edges with twelve equivalent AcAc8Tl4 cuboctahedra, faces with four equivalent TlAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Tl4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.69–4.05 Å. There are two shorter (3.70 Å) and two longer (3.87 Å) Ac–Tl bond lengths. Tl is bonded to twelve equivalent Ac atoms to form TlAc12 cuboctahedra that share corners with six equivalent TlAc12 cuboctahedra, corners with twelve equivalent AcAc8Tl4 cuboctahedra, edges with eighteen equivalent AcAc8Tl4 cuboctahedra, faces with eight equivalent TlAc12 cuboctahedra, and faces with twelve equivalent AcAc8Tl4 cuboctahedra.
DOI: 10.17188/1316683
title: Materials Data on Ac3La by Materials Project

description: Ac3La is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent La atoms to form AcAc8La4 cuboctahedra that share corners with four equivalent LaAc12 cuboctahedra, corners with fourteen equivalent AcAc8La4 cuboctahedra, edges with six equivalent LaAc12 cuboctahedra, edges with twelve equivalent AcAc8La4 cuboctahedra, faces with four equivalent LaAc12 cuboctahedra, and faces with sixteen equivalent AcAc8La4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.93–3.99 Å. There are two shorter (3.92 Å) and two longer (3.96 Å) Ac–La bond lengths. La is bonded to twelve equivalent Ac atoms to form LaAc12 cuboctahedra that share corners with six equivalent LaAc12 cuboctahedra, corners with twelve equivalent AcAc8La4 cuboctahedra, edges with eighteen equivalent AcAc8La4 cuboctahedra, faces with eight equivalent LaAc12 cuboctahedra, and faces with twelve equivalent AcAc8La4 cuboctahedra.
DOI: 10.17188/1316684
title: Materials Data on CoTeO3 by Materials Project

description: CoTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.89 Å. Te4+ is bonded to twelve equivalent O2- atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Te–O bond lengths are 2.67 Å. O2- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Te4+ atoms.
DOI: 10.17188/1316685
title: Materials Data on Ac3Sm by Materials Project

description: Ac3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Sm atoms to form AcAc8Sm4 cuboctahedra that share corners with four equivalent SmAc12 cuboctahedra, corners with fourteen equivalent AcAc8Sm4 cuboctahedra, edges with six equivalent SmAc12 cuboctahedra, edges with twelve equivalent AcAc8Sm4 cuboctahedra, faces with four equivalent SmAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Sm4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.89–3.98 Å. There are two shorter (3.88 Å) and two longer (3.93 Å) Ac–Sm bond lengths. Sm is bonded to twelve equivalent Ac atoms to form SmAc12 cuboctahedra that share corners with six equivalent SmAc12 cuboctahedra, corners with twelve equivalent AcAc8Sm4 cuboctahedra, edges with eighteen equivalent AcAc8Sm4 cuboctahedra, faces with eight equivalent SmAc12 cuboctahedra, and faces with twelve equivalent AcAc8Sm4 cuboctahedra.
DOI: 10.17188/1316686
title: Materials Data on CeY3 by Materials Project

description: CeY3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Y atoms to form CeY12 cuboctahedra that share corners with four equivalent CeY12 cuboctahedra, corners with eight equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen YCe4Y8 cuboctahedra. There are eight shorter (3.54 Å) and four longer (3.55 Å) Ce–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ce and eight Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen YCe4Y8 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.55 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with four equivalent YCe4Y8 cuboctahedra, corners with eight equivalent CeY12 cuboctahedra, edges with twenty-four YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve YCe4Y8 cuboctahedra.
DOI: 10.17188/1316687
title: Materials Data on Ac3Nd by Materials Project

description: Ac3Nd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Nd atoms to form AcAc8Nd4 cuboctahedra that share corners with four equivalent NdAc12 cuboctahedra, corners with fourteen equivalent AcAc8Nd4 cuboctahedra, edges with six equivalent NdAc12 cuboctahedra, edges with twelve equivalent AcAc8Nd4 cuboctahedra, faces with four equivalent NdAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Nd4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.91–3.98 Å. There are two shorter (3.89 Å) and two longer (3.94 Å) Ac–Nd bond lengths. Nd is bonded to twelve equivalent Ac atoms to form NdAc12 cuboctahedra that share corners with six equivalent NdAc12 cuboctahedra, corners with twelve equivalent AcAc8Nd4 cuboctahedra, edges with eighteen equivalent AcAc8Nd4 cuboctahedra, faces with eight equivalent NdAc12 cuboctahedra, and faces with twelve equivalent AcAc8Nd4 cuboctahedra.
DOI: 10.17188/1316688
title: Materials Data on CdNi by Materials Project

description: NiCd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni and six equivalent Cd atoms to form face-sharing NiCd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Cd bond lengths are 2.85 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to six Ni and six equivalent Cd atoms. All Ni–Ni bond lengths are 2.53 Å. There are three shorter (2.80 Å) and three longer (2.85 Å) Ni–Cd bond lengths. Cd is bonded in a 6-coordinate geometry to six Ni and eight equivalent Cd atoms. There are four shorter (2.98 Å) and four longer (3.23 Å) Cd–Cd bond lengths.
DOI: 10.17188/1316689
title: Materials Data on Ce3Dy by Materials Project

description: DyCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ce atoms to form DyCe12 cuboctahedra that share corners with four equivalent DyCe12 cuboctahedra, corners with eight equivalent CeCe8Dy4 cuboctahedra, edges with eight equivalent DyCe12 cuboctahedra, edges with sixteen equivalent CeCe8Dy4 cuboctahedra, faces with four equivalent DyCe12 cuboctahedra, and faces with fourteen CeCe8Dy4 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.45 Å) Dy–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Dy and eight Ce atoms to form CeCe8Dy4 cuboctahedra that share corners with twelve equivalent CeCe8Dy4 cuboctahedra, edges with eight equivalent DyCe12 cuboctahedra, edges with sixteen CeCe8Dy4 cuboctahedra, faces with four equivalent DyCe12 cuboctahedra, and faces with fourteen CeCe8Dy4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Dy and eight equivalent Ce atoms to form CeCe8Dy4 cuboctahedra that share corners with four equivalent CeCe8Dy4 cuboctahedra, corners with eight equivalent DyCe12 cuboctahedra, edges with twenty-four CeCe8Dy4 cuboctahedra, faces with six equivalent DyCe12 cuboctahedra, and faces with twelve CeCe8Dy4 cuboctahedra.
DOI: 10.17188/1316690
title: Materials Data on Ce2US5 by Materials Project

description: UCe2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.03 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form SCe4U square pyramids that share corners with four equivalent SCe4U square pyramids, corners with five equivalent SCe4U trigonal bipyramids, corners with eight equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, edges with two equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U trigonal bipyramids that share corners with six SCe4U square pyramids, corners with four equivalent SCe4U trigonal bipyramids, corners with four equivalent SCe2U2 trigonal pyramids, edges with six SCe4U square pyramids, and edges with four equivalent SCe2U2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent U4+ and two equivalent Ce3+ atoms to form distorted SCe2U2 trigonal pyramids that share corners with six SCe4U square pyramids, corners with two equivalent SCe4U trigonal bipyramids, corners with six equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, and an edgeedge with one SCe2U2 trigonal pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U square pyramids that share corners with eight SCe4U square pyramids, a cornercorner with one SCe4U trigonal bipyramid, corners with four equivalent SCe2U2 trigonal pyramids, an edgeedge with one SCe4U square pyramid, edges with four equivalent SCe4U trigonal bipyramids, edges with four equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid.
DOI: 10.17188/1316691
title: Materials Data on Ac3Sc by Materials Project

description: Ac3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Sc atoms to form distorted AcAc8Sc4 cuboctahedra that share corners with four equivalent ScAc12 cuboctahedra, corners with fourteen equivalent AcAc8Sc4 cuboctahedra, edges with six equivalent ScAc12 cuboctahedra, edges with twelve equivalent AcAc8Sc4 cuboctahedra, faces with four equivalent ScAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Sc4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.75–3.98 Å. There are two shorter (3.76 Å) and two longer (3.86 Å) Ac–Sc bond lengths. Sc is bonded to twelve equivalent Ac atoms to form ScAc12 cuboctahedra that share corners with six equivalent ScAc12 cuboctahedra, corners with twelve equivalent AcAc8Sc4 cuboctahedra, edges with eighteen equivalent AcAc8Sc4 cuboctahedra, faces with eight equivalent ScAc12 cuboctahedra, and faces with twelve equivalent AcAc8Sc4 cuboctahedra.
DOI: 10.17188/1316692
title: Materials Data on Nd11In9Ni4 by Materials Project

description: Nd11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Nd–Ni bond lengths are 2.81 Å. There are a spread of Nd–In bond distances ranging from 3.22–3.54 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Nd–Ni bond lengths are 2.97 Å. There are two shorter (3.35 Å) and four longer (3.42 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.55 Å) Nd–In bond lengths. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.29 Å. In the fifth Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Nd–Ni bond lengths are 2.96 Å. There are two shorter (3.33 Å) and four longer (3.41 Å) Nd–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Nd and three In atoms. There are a spread of Ni–In bond distances ranging from 2.99–3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Nd, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Nd, one Ni, and one In atom. The In–In bond length is 3.10 Å. In the third In site, In is bonded to eight Nd and four equivalent Ni atoms to form face-sharing InNd8Ni4 cuboctahedra.
DOI: 10.17188/1316693
title: Materials Data on InTc3 by Materials Project

description: Tc3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to eight Tc1- and four equivalent In3+ atoms to form TcIn4Tc8 cuboctahedra that share corners with twelve equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.87 Å) Tc–Tc bond lengths. All Tc–In bond lengths are 2.87 Å. In the second Tc1- site, Tc1- is bonded to eight equivalent Tc1- and four equivalent In3+ atoms to form distorted TcIn4Tc8 cuboctahedra that share corners with four equivalent TcIn4Tc8 cuboctahedra, corners with eight equivalent InTc12 cuboctahedra, edges with twenty-four TcIn4Tc8 cuboctahedra, faces with six equivalent InTc12 cuboctahedra, and faces with twelve TcIn4Tc8 cuboctahedra. All Tc–In bond lengths are 2.74 Å. In3+ is bonded to twelve Tc1- atoms to form InTc12 cuboctahedra that share corners with four equivalent InTc12 cuboctahedra, corners with eight equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen equivalent TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 cuboctahedra.
DOI: 10.17188/1316694
title: Materials Data on Sr2YCu3O7 by Materials Project

description: YSr2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Y–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1316695
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1316696
title: Materials Data on LiAg(CO2)2 by Materials Project

description: LiAg(CO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.82 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom.
DOI: 10.17188/1316697
title: Materials Data on LiAg(CO2)2 by Materials Project

description: LiAg(CO2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.80 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ag1+, and one C3+ atom.
DOI: 10.17188/1316698
title: Materials Data on LiAg(CO2)2 by Materials Project

description: LiAg(CO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.82 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one C3+ atom.
DOI: 10.17188/1316699
title: Materials Data on AlFe by Materials Project

description: FeAl crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one FeAl ribbon oriented in the (0, 0, 1) direction. Fe is bonded in a distorted linear geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.45 Å. Al is bonded in a distorted linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1316700
title: Materials Data on AlFe2 by Materials Project

description: Fe2Al crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Fe is bonded in a distorted q6 geometry to five equivalent Fe and six equivalent Al atoms. There are three shorter (2.39 Å) and two longer (2.55 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.71 Å. Al is bonded in a 12-coordinate geometry to twelve equivalent Fe and two equivalent Al atoms. Both Al–Al bond lengths are 2.55 Å.