cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270722
title: Materials Data on SrTiSi2O7 by Materials Project

description: SrTiSi2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.89 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270723
title: Materials Data on NaCuAsO4 by Materials Project

description: NaCuAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.12 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.39 Å. 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 NaO6 pentagonal pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom.
DOI: 10.17188/1270724
title: Materials Data on Ca5Te3O14 by Materials Project

description: Ca5Te3O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ca–O bond distances ranging from 2.28–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.89 Å) and four longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra.
DOI: 10.17188/1270725
title: Materials Data on RbReSO3 by Materials Project

description: RbReSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to three equivalent S2- and seven O2- atoms. There are a spread of Rb–S bond distances ranging from 3.68–3.83 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.43 Å. Re7+ is bonded in a tetrahedral geometry to one S2- and three O2- atoms. The Re–S bond length is 2.16 Å. There is one shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Re7+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re7+ atom.
DOI: 10.17188/1270726
title: Materials Data on CsIn3O5 by Materials Project

description: CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.
DOI: 10.17188/1270728
title: Materials Data on Sr3Al2Cl2O5 by Materials Project

description: Sr3Al2O5Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.31 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the fourth O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.06 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and one O2- atom.
DOI: 10.17188/1270729
title: Materials Data on Ba3Cr2WO9 (SG:194) 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: 10.17188/1270730
title: Materials Data on RbGeBiS4 by Materials Project

description: RbGeBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.71 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Ge4+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one Ge4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1270731
title: Materials Data on Rb2HfS4 by Materials Project

description: Rb2HfS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.88 Å. Hf4+ is bonded to six S+1.50- atoms to form distorted edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 7-coordinate geometry to five Rb1+, one Hf4+, and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 6-coordinate geometry to four Rb1+, one Hf4+, and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Hf4+ atoms. In the fourth S+1.50- site, S+1.50- is bonded to three equivalent Rb1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SRb3Hf2 trigonal bipyramids.
DOI: 10.17188/1270732
title: Materials Data on Se2S(NCl)2 by Materials Project

description: Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.
DOI: 10.17188/1270733
title: Materials Data on H2C3O4 by Materials Project

description: C3H2O4 crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of four 1,3-dioxolane-4,5-dione molecules. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1270734
title: Materials Data on SeS4N3Cl5 by Materials Project

description: N3SeS4Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. Se2- is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.25–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.09 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ and one Cl1- atom. The S–Cl bond length is 3.66 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Se2- and three S2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1270735
title: Materials Data on CsLa(PO3)4 by Materials Project

description: CsLa(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.70 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.62 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third 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 1.50–1.63 Å. In the fourth 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 1.49–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one P5+ atom.
DOI: 10.17188/1270736
title: Materials Data on Nd3Si2S8Br by Materials Project

description: Nd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. The Nd–Br bond length is 3.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.89–3.34 Å. The Nd–Br bond length is 3.04 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1270737
title: Materials Data on CsLi2BS3 by Materials Project

description: CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1270738
title: Materials Data on Nd2Ta2Cl2O7 by Materials Project

description: Nd2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.61 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Nd–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms.