cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308061
title: Materials Data on MgAlBO4 by Materials Project

description: MgAlBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent AlO6 octahedra, corners with four equivalent BO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of B–O bond distances ranging from 1.45–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom.
DOI: 10.17188/1308062
title: Materials Data on TeO2 by Materials Project

description: TeO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Te4+ atoms.
DOI: 10.17188/1308063
title: Materials Data on Tl3SbS4 by Materials Project

description: Tl3SbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.46 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb5+ atom.
DOI: 10.17188/1308064
title: Materials Data on Cu3Sn by Materials Project

description: Cu3Sn 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 distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sn atoms. All Cu–Cu bond lengths are 2.67 Å. All Cu–Sn bond lengths are 3.08 Å. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms.
DOI: 10.17188/1308065
title: Materials Data on K2Si4O9 by Materials Project

description: K2Si4O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form corner-sharing SiO6 octahedra. All Si–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1308066
title: Materials Data on CePO4 by Materials Project

description: CePO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent O2- atoms to form distorted CeO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CeO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.44 Å) and four longer (2.60 Å) Ce–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO8 hexagonal bipyramids and edges with two equivalent CeO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom.
DOI: 10.17188/1308067
title: Materials Data on Tl6TeO6 by Materials Project

description: Tl6TeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are a spread of Tl–O bond distances ranging from 2.42–2.84 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and one Te6+ atom.
DOI: 10.17188/1308068
title: Materials Data on K2CuF4 by Materials Project

description: K2CuF4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1308069
title: Materials Data on Na6ZnS4 by Materials Project

description: Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.17 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.
DOI: 10.17188/1308070
title: Materials Data on V3Au by Materials Project

description: V3Au crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Au atoms. Both V–V bond lengths are 2.44 Å. All V–Au bond lengths are 2.73 Å. Au is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing AuV12 cuboctahedra.
DOI: 10.17188/1308071
title: Materials Data on LiYbO2 by Materials Project

description: LiYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.17 Å) and four longer (2.28 Å) Li–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.28 Å) and two longer (2.32 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1308072
title: Materials Data on Sc3Si3Ni by Materials Project

description: Sc3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.94 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.16 Å. In the third Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.87 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.31–2.41 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+ and two Si4- atoms. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1308073
title: Materials Data on Tl3SbS3 by Materials Project

description: Tl3SbS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.66 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Tl1+ and one Sb3+ atom.
DOI: 10.17188/1308074
title: Materials Data on CaTiF5 by Materials Project

description: CaTiF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.27–2.46 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–F bond distances ranging from 1.91–2.04 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom.
DOI: 10.17188/1308075
title: Materials Data on CsEuF3 by Materials Project

description: CsEuF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent EuF6 octahedra. All Cs–F bond lengths are 3.42 Å. Eu2+ is bonded to six equivalent F1- atoms to form EuF6 octahedra that share corners with six equivalent EuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–F bond lengths are 2.42 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1308076
title: Materials Data on CsSrF3 by Materials Project

description: CsSrF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent SrF6 octahedra. All Cs–F bond lengths are 3.42 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent SrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–F bond lengths are 2.42 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1308077
title: Materials Data on CsYbF3 by Materials Project

description: CsYbF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent YbF6 octahedra. All Cs–F bond lengths are 3.19 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.25 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1308078
title: Materials Data on CsCdF3 by Materials Project

description: CsCdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent CdF6 octahedra. All Cs–F bond lengths are 3.23 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1308079
title: Materials Data on Sn by Materials Project

description: Sn is beta Sn structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sn is bonded to six equivalent Sn atoms to form a mixture of distorted edge and corner-sharing SnSn6 pentagonal pyramids. There are four shorter (3.06 Å) and two longer (3.25 Å) Sn–Sn bond lengths.
DOI: 10.17188/1308080
title: Materials Data on SmRh2 by Materials Project

description: SmRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Sm–Rh bond lengths are 3.16 Å. Rh is bonded to six equivalent Sm and six equivalent Rh atoms to form a mixture of edge, face, and corner-sharing RhSm6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å.
DOI: 10.17188/1308081
title: Materials Data on CsMgF3 by Materials Project

description: CsMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All Cs–F bond lengths are 3.01 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.13 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1308082
title: Materials Data on RbMgF3 by Materials Project

description: RbMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All Rb–F bond lengths are 2.92 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.06 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1308083
title: Materials Data on Li3LaSb2 by Materials Project

description: LaLi3Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent LaSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent LaSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.23 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent LaSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent LaSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.78 Å) and one longer (2.87 Å) Li–Sb bond lengths. La3+ is bonded to six equivalent Sb3- atoms to form LaSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent LaSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All La–Sb bond lengths are 3.30 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent La3+ atoms.
DOI: 10.17188/1308084
title: Materials Data on Li3NdAs2 by Materials Project

description: Li3NdAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form LiAs6 octahedra that share corners with twelve equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, faces with two equivalent NdAs6 octahedra, and faces with six equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–As bond lengths are 3.01 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, edges with three equivalent LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.58 Å) and one longer (2.69 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As3- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs6 octahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, edges with six equivalent LiAs4 tetrahedra, and faces with two equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Nd–As bond lengths are 3.07 Å. As3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.