cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682100
title: Materials Data on PrCu5Sn by Materials Project

description: PrCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.41 Å. There are two shorter (3.34 Å) and two longer (3.43 Å) Pr–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuPr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuPr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.55 Å. There are one shorter (2.80 Å) and one longer (2.84 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, six Cu, and one Sn atom. The Cu–Cu bond length is 3.12 Å. The Cu–Sn bond length is 2.83 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, five Cu, and three equivalent Sn atoms. There are one shorter (2.69 Å) and two longer (3.08 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.
DOI: 10.17188/1682101
title: Materials Data on Mn2Cu2AsP by Materials Project

description: Mn2Cu2AsP crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four equivalent As3- and one P3- atom. There are two shorter (2.55 Å) and two longer (2.72 Å) Mn–As bond lengths. The Mn–P bond length is 2.44 Å. In the second Mn2+ site, Mn2+ is bonded to one As3- and four equivalent P3- atoms to form distorted MnAsP4 trigonal bipyramids that share corners with eight CuAs2P2 tetrahedra, corners with four equivalent MnAsP4 trigonal bipyramids, edges with six CuAs2P2 tetrahedra, and edges with four equivalent MnAsP4 trigonal bipyramids. The Mn–As bond length is 2.66 Å. There are two shorter (2.51 Å) and two longer (2.67 Å) Mn–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent As3- and two equivalent P3- atoms to form distorted CuAs2P2 tetrahedra that share corners with eight CuAs2P2 tetrahedra, corners with two equivalent MnAsP4 trigonal bipyramids, edges with two equivalent CuAs2P2 tetrahedra, and edges with four equivalent MnAsP4 trigonal bipyramids. Both Cu–As bond lengths are 2.49 Å. There are one shorter (2.27 Å) and one longer (2.39 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent As3- and two equivalent P3- atoms to form distorted CuAs2P2 tetrahedra that share corners with eight CuAs2P2 tetrahedra, corners with six equivalent MnAsP4 trigonal bipyramids, edges with two equivalent CuAs2P2 tetrahedra, and edges with two equivalent MnAsP4 trigonal bipyramids. There are one shorter (2.42 Å) and one longer (2.48 Å) Cu–As bond lengths. Both Cu–P bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to five Mn2+ and four Cu1+ atoms. P3- is bonded in a 9-coordinate geometry to five Mn2+ and four Cu1+ atoms.
DOI: 10.17188/1682102
title: Materials Data on Ga2Ru by Materials Project

description: RuGa2 is Calaverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ru is bonded to six equivalent Ga atoms to form edge-sharing RuGa6 octahedra. There are two shorter (2.50 Å) and four longer (2.51 Å) Ru–Ga bond lengths. Ga is bonded in a 3-coordinate geometry to three equivalent Ru atoms.
DOI: 10.17188/1682103
title: Materials Data on KYbP2H4O9 by Materials Project

description: KYbP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1682104
title: Materials Data on Ti3V3Si5 by Materials Project

description: Ti3V3Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Ti–Si bond distances ranging from 2.61–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 8-coordinate geometry to two equivalent Ti2+ and six Si+2.40- atoms. Both Ti–Ti bond lengths are 2.55 Å. There are a spread of Ti–Si bond distances ranging from 2.51–2.77 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.53–2.67 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to one V2+ and six Si+2.40- atoms. The V–V bond length is 2.48 Å. There are four shorter (2.56 Å) and two longer (2.76 Å) V–Si bond lengths. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Ti2+ and two equivalent V2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Ti2+, four equivalent V2+, and two equivalent Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.65 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Ti2+ and four V2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three Ti2+ and four V2+ atoms.
DOI: 10.17188/1682105
title: Materials Data on CsFeP2O7 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: 10.17188/1682106
title: Materials Data on BaCl2O11 by Materials Project

description: BaO11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Both O–O bond lengths are 1.47 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.
DOI: 10.17188/1682107
title: Materials Data on Rb4Sn20Hg3 by Materials Project

description: Rb4Hg3Sn20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (3.95 Å) and twelve longer (4.14 Å) Rb–Sn bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All Rb–Sn bond lengths are 4.19 Å. Hg is bonded in a tetrahedral geometry to four equivalent Sn atoms. All Hg–Sn bond lengths are 2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Rb and four Sn atoms. There are three shorter (2.90 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.93 Å.
DOI: 10.17188/1682108
title: Materials Data on Li5Co3O8 by Materials Project

description: (LiCoO2)2Li3CoO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3CoO4 ribbon oriented in the (-2, 1, 1) direction and one LiCoO2 sheet oriented in the (0, -1, 1) direction. In the Li3CoO4 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.67 Å. Co+3.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+3.67+ atom. In the LiCoO2 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.19 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (2.21 Å) Li–O bond length. Co+3.67+ is bonded in a distorted linear geometry to two O2- atoms. Both Co–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+3.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+3.67+ atom.
DOI: 10.17188/1682109
title: Materials Data on TbWBrO4 by Materials Project

description: TbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are one shorter (2.92 Å) and two longer (2.94 Å) Tb–Br bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.48 Å. The Tb–Br bond length is 3.02 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ atoms.
DOI: 10.17188/1682110
title: Materials Data on TlGaO3 by Materials Project

description: TlGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Tl–O bond lengths are 2.76 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1682111
title: Materials Data on NdCdAg2 by Materials Project

description: NdAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent Cd atoms. All Nd–Ag bond lengths are 3.10 Å. All Nd–Cd bond lengths are 3.58 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Cd atoms. All Ag–Cd bond lengths are 3.10 Å. Cd is bonded in a distorted body-centered cubic geometry to six equivalent Nd and eight equivalent Ag atoms.
DOI: 10.17188/1682112
title: Materials Data on Na5Fe2P2(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: 10.17188/1682113
title: Materials Data on Li4B7ClO12 by Materials Project

description: Li4B7O12Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. All Li–O bond lengths are 2.02 Å. The Li–Cl bond length is 2.35 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Li1+ atom.
DOI: 10.17188/1682114
title: Materials Data on Pr6Cd(SiS7)2 by Materials Project

description: Pr6Cd(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.11 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.09 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.71 Å) and three longer (2.72 Å) Cd–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Cd2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1682115
title: Materials Data on Zr2Te3 by Materials Project

description: Zr2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–Te bond lengths are 2.91 Å. In the second Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.95 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the third Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and face-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Zr–Te bond lengths are 2.91 Å. Te2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.
DOI: 10.17188/1682116
title: Materials Data on GaGe3 by Materials Project

description: GaGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ga is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All Ga–Ge bond lengths are 2.93 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1682117
title: Materials Data on Lu2TiCuO6 by Materials Project

description: Lu2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.57 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.58 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.91 Å) and three longer (2.04 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Lu3+ and three equivalent Cu2+ atoms to form OLu2Cu3 trigonal bipyramids that share corners with six equivalent OLu2Cu3 trigonal bipyramids and edges with six OLu3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom.
DOI: 10.17188/1682118
title: Materials Data on AsH8NO4 by Materials Project

description: NH4As(HO)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonium molecules and four As(HO)4 clusters. In each As(HO)4 cluster, As3+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to one As3+ and one H1+ atom.
DOI: 10.17188/1682120
title: Materials Data on Na2FeO3 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