cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708134
title: Materials Data on Cs2UAs2O9 by Materials Project

description: Cs2UAs2O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.60 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.30 Å) U–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom.
DOI: 10.17188/1708135
title: Materials Data on BeGeIr2 by Materials Project

description: BeIr2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeIr2Ge ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.22 Å. Ir is bonded in a linear geometry to one Be and one Ge atom. The Ir–Ge bond length is 2.30 Å. Ge is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1708136
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Keatite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.71 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1708137
title: Materials Data on NaCo4(CO5)3 by Materials Project

description: NaO3Co4(CO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of one NaO3 ribbon oriented in the (0, 1, 0) direction and one Co4(CO4)3 framework. In the NaO3 ribbon, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the Co4(CO4)3 framework, there are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the fourth Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.91–2.32 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom.
DOI: 10.17188/1708138
title: Materials Data on NbTc2Sb by Materials Project

description: NbTc2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbTc2Sb ribbons oriented in the (1, 0, 0) direction. Nb5+ is bonded in a linear geometry to two equivalent Tc1- atoms. Both Nb–Tc bond lengths are 2.22 Å. Tc1- is bonded in a linear geometry to one Nb5+ and one Sb3- atom. The Tc–Sb bond length is 2.54 Å. Sb3- is bonded in a linear geometry to two equivalent Tc1- atoms.
DOI: 10.17188/1708139
title: Materials Data on Tb2MnS4 by Materials Project

description: Tb2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MnS6 octahedra, edges with two equivalent TbS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent TbS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent TbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tb3+ and one Mn2+ atom to form distorted STb4Mn trigonal bipyramids that share corners with eight STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, edges with four STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with two equivalent STb4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with six equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, edges with two equivalent STb3Mn tetrahedra, and an edgeedge with one STb4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, corners with two equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with three equivalent STb4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tb3+ and one Mn2+ atom to form distorted STb3Mn tetrahedra that share corners with seven STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with five equivalent STb4Mn trigonal bipyramids, edges with three STb3Mn2 square pyramids, and an edgeedge with one STb4Mn trigonal bipyramid.
DOI: 10.17188/1708141
title: Materials Data on Ce5Si4 by Materials Project

description: Ce5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–Si bond distances ranging from 3.08–3.15 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.79 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing CeSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ce–Si bond distances ranging from 2.92–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom.
DOI: 10.17188/1708142
title: Materials Data on NaLi5Mn2P2(CO7)2 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: 10.17188/1708143
title: Materials Data on Sc2AlHg by Materials Project

description: Sc2HgAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2HgAl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Hg and one Al atom. The Sc–Hg bond length is 2.98 Å. The Sc–Al bond length is 2.79 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1708144
title: Materials Data on Rb2TlAsF6 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: 10.17188/1708145
title: Materials Data on Ce4CrS7 by Materials Project

description: Ce4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six S2- atoms to form face-sharing CeS6 octahedra. There are a spread of Ce–S bond distances ranging from 2.77–2.79 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.73–3.35 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.34 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.35 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.31–2.33 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Cr2+ atom.
DOI: 10.17188/1708146
title: Materials Data on PuIn7Pt2 by Materials Project

description: PuPt2In7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve In atoms to form a mixture of corner and face-sharing PuIn12 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.32 Å) Pu–In bond lengths. Pt is bonded in a body-centered cubic geometry to eight In atoms. There are four shorter (2.76 Å) and four longer (2.82 Å) Pt–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a distorted square co-planar geometry to four equivalent Pu atoms. In the second In site, In is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing InPt4 tetrahedra. In the third In site, In is bonded in a 2-coordinate geometry to two equivalent Pu and two equivalent Pt atoms.
DOI: 10.17188/1708147
title: Materials Data on Tb5Co19P12 by Materials Project

description: Tb5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.82 Å. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.84–2.88 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.35 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.20 Å) and four longer (2.59 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms.
DOI: 10.17188/1708148
title: Materials Data on Rb2UMo2O11 by Materials Project

description: Rb2UMo2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.44 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four MoO4 tetrahedra and an edgeedge with one MoO5 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one MoO5 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.51 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one U, and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to two Rb atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Rb, one U, and two equivalent Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one U, and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one Mo atom.
DOI: 10.17188/1708149
title: Materials Data on Ho2MgS4 by Materials Project

description: MgHo2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.50 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent HoS6 octahedra. All Ho–S bond lengths are 2.73 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ho3+ atoms.
DOI: 10.17188/1708150
title: Materials Data on NdSiNi4 by Materials Project

description: NdNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.
DOI: 10.17188/1708151
title: Materials Data on K3Li by Materials Project

description: (K)3Li is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four litio molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K atoms to form a mixture of distorted edge and corner-sharing KK4 tetrahedra. All K–K bond lengths are 4.20 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.