cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290016
title: Materials Data on CuTeO4 by Materials Project

description: CuTeO4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CuTeO4 sheet oriented in the (-1, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Te6+ atom.
DOI: 10.17188/1290017
title: Materials Data on Li2Fe2S3 by Materials Project

description: Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.62 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to two equivalent Li1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1290018
title: Materials Data on Rb2O by Materials Project

description: Rb2O is Hydrophilite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are two shorter (2.81 Å) and one longer (2.92 Å) Rb–O bond lengths. O2- is bonded to six Rb1+ atoms to form a mixture of edge and corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°.
DOI: 10.17188/1290019
title: Materials Data on Dy3TaO7 by Materials Project

description: Dy3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–O bond distances ranging from 2.22–2.65 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Dy–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1290020
title: Materials Data on PrHfO3 by Materials Project

description: PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.
DOI: 10.17188/1290021
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S2- atoms to form distorted SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.57 Å) and three longer (3.11 Å) Sb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1290022
title: Materials Data on CeBrO by Materials Project

description: CeOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CeOBr sheets oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. All Ce–Br bond lengths are 3.04 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1290023
title: Materials Data on Hg2Pt2O7 by Materials Project

description: Pt2Hg2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Pt–O bond lengths are 2.00 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent PtO6 octahedra. There are two shorter (2.24 Å) and six longer (2.55 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt5+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra.
DOI: 10.17188/1290024
title: Materials Data on Li2BiS2 by Materials Project

description: Li2BiS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.53 Å. Bi2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms.
DOI: 10.17188/1290025
title: Materials Data on BaCuO2 by Materials Project

description: BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu2+ atoms.
DOI: 10.17188/1290026
title: Materials Data on CdBiO3 by Materials Project

description: CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.
DOI: 10.17188/1290027
title: Materials Data on KRbO by Materials Project

description: RbKO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one RbKO sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing RbO4 tetrahedra. All Rb–O bond lengths are 2.86 Å. K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.45 Å. O2- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one K1+ atom.
DOI: 10.17188/1290028
title: Materials Data on Ca(ClO3)2 by Materials Project

description: Ca(ClO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.57–2.83 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1290029
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Al–O bond distances ranging from 1.75–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 tetrahedra.
DOI: 10.17188/1290030
title: Materials Data on Na2SnO3 by Materials Project

description: Na2SnO3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 octahedra, corners with four equivalent SnO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are two shorter (2.37 Å) and four longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent SnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Na–O bond lengths are 2.38 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Sn–O bond lengths are 2.13 Å. O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form a mixture of corner, edge, and face-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.
DOI: 10.17188/1290031
title: Materials Data on Li2BiO3 by Materials Project

description: Li2BiO3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five equivalent BiO4 tetrahedra and corners with seven equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. Bi is bonded to four O atoms to form BiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with ten equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and one Bi atom to form corner-sharing OLi3Bi tetrahedra. In the second O site, O is bonded to two equivalent Li and two equivalent Bi atoms to form corner-sharing OLi2Bi2 tetrahedra.
DOI: 10.17188/1290032
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.77–3.12 Å. There are a spread of Sr–O bond distances ranging from 2.70–3.23 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra, faces with two equivalent SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.69–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1290034
title: Materials Data on NaCuP2O7 by Materials Project

description: NaCuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.87 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1290035
title: Materials Data on Li5Cu3(TeO5)2 by Materials Project

description: Li5Cu3(TeO5)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LiO6 pentagonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Cu+1.67+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu+1.67+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu+1.67+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu+1.67+, and one Te5+ atom.
DOI: 10.17188/1290036
title: Materials Data on LiMgSnPd by Materials Project

description: LiMgPdSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg, six equivalent Pd, and four equivalent Sn atoms. All Li–Mg bond lengths are 2.82 Å. All Li–Pd bond lengths are 3.26 Å. All Li–Sn bond lengths are 2.82 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Mg–Pd bond lengths are 2.82 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li, four equivalent Mg, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.