cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734297
title: Materials Data on ZnN6 by Materials Project

description: ZnN6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZnN6 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.15 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom.
DOI: 10.17188/1734298
title: Materials Data on TaCr3(CuS4)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: 10.17188/1734299
title: Materials Data on Pr3AlNi8 by Materials Project

description: Pr3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.90 Å) and three longer (3.19 Å) Pr–Ni bond lengths. All Pr–Al bond lengths are 3.07 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.98 Å) and twelve longer (3.26 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pr, six Ni, and one Al atom to form distorted NiPr5AlNi6 cuboctahedra that share corners with two equivalent AlPr6Ni6 cuboctahedra, corners with fifteen equivalent NiPr5AlNi6 cuboctahedra, edges with eight equivalent NiPr5AlNi6 cuboctahedra, faces with three equivalent AlPr6Ni6 cuboctahedra, and faces with eleven equivalent NiPr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.60 Å. The Ni–Al bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. Al is bonded to six equivalent Pr and six equivalent Ni atoms to form AlPr6Ni6 cuboctahedra that share corners with twelve equivalent NiPr5AlNi6 cuboctahedra, edges with six equivalent AlPr6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr5AlNi6 cuboctahedra.
DOI: 10.17188/1734300
title: Materials Data on Bi2(NCl3)3 by Materials Project

description: Bi2(NCl3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.48–2.72 Å. In the second Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.49–2.78 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.32–3.59 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.08 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.35 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ and two N+0.33- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi5+ and two N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Bi5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Bi5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ and one N+0.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom.
DOI: 10.17188/1734301
title: Materials Data on Te4C2S2N(O2F3)2 by Materials Project

description: (Te)4(CF3)2NS2O4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of sixteen fluoroform molecules, thirty-two tellurium molecules, and eight NS2O4 clusters. In two of the NS2O4 clusters, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.60 Å. S2- is bonded in a 4-coordinate geometry to one N3- and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å. In six of the NS2O4 clusters, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 4-coordinate geometry to one N3- and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1734302
title: Materials Data on Cs3BiF6 by Materials Project

description: Cs3BiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, 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, faces with four equivalent CsF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Bi3+ atom.
DOI: 10.17188/1734303
title: Materials Data on Sc2IrPt by Materials Project

description: Sc2IrPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2IrPt ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ir and one Pt atom. The Sc–Ir bond length is 2.30 Å. The Sc–Pt bond length is 2.45 Å. Ir is bonded in a linear geometry to two equivalent Sc atoms. Pt is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1734304
title: Materials Data on Nd2MgSi2 by Materials Project

description: MgNd2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.97 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Nd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Nd3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1734305
title: Materials Data on Ca5Sn3H by Materials Project

description: Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Sn atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are four shorter (3.23 Å) and two longer (3.74 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Ca–Sn bond distances ranging from 3.30–3.40 Å. The Ca–H bond length is 2.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1734306
title: Materials Data on La3Mg2WS8 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: 10.17188/1734307
title: Materials Data on Mn4CdS5 by Materials Project

description: Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.
DOI: 10.17188/1734308
title: Materials Data on Ce2Ni12As7 by Materials Project

description: Ce2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent As3- atoms to form distorted CeAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent CeAs6 pentagonal pyramids. All Ce–As bond lengths are 3.04 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent As3- atoms to form distorted CeAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent CeAs6 pentagonal pyramids. All Ce–As bond lengths are 3.02 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent CeAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three CeAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.41 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four CeAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one CeAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.41 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent CeAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three CeAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.47 Å) Ni–As bond lengths. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four CeAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one CeAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.40–2.65 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1734309
title: Materials Data on Mg4Ti3 by Materials Project

description: Mg4Ti3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with seven MgMg7Ti5 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.12 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine equivalent Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg7Ti5 cuboctahedra, faces with nine equivalent TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are six shorter (2.98 Å) and three longer (3.14 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.87 Å) and two longer (3.10 Å) Ti–Ti bond lengths.
DOI: 10.17188/1734310
title: Materials Data on Lu3Al by Materials Project

description: Lu3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Al atoms to form LuLu8Al4 cuboctahedra that share corners with twelve equivalent LuLu8Al4 cuboctahedra, edges with eight equivalent AlLu12 cuboctahedra, edges with sixteen equivalent LuLu8Al4 cuboctahedra, faces with four equivalent AlLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Al4 cuboctahedra. All Lu–Lu bond lengths are 3.30 Å. All Lu–Al bond lengths are 3.30 Å. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with twelve equivalent AlLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Al4 cuboctahedra, faces with six equivalent AlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Al4 cuboctahedra.
DOI: 10.17188/1734311
title: Materials Data on La5SbPb3 by Materials Project

description: La5Pb3Sb crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five equivalent Pb and two equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing LaSb2Pb5 pentagonal bipyramids. There are a spread of La–Pb bond distances ranging from 3.42–3.82 Å. Both La–Sb bond lengths are 3.15 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.55 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Sb is bonded to six equivalent La atoms to form face-sharing SbLa6 octahedra.
DOI: 10.17188/1734314
title: Materials Data on LiV2P5O16 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: 10.17188/1734315
title: Materials Data on K4Zn(P3O11)2 by Materials Project

description: K4Zn(P3O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one KO6 pentagonal pyramid. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are four shorter (1.98 Å) and two longer (2.13 Å) Zn–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Zn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one K and one P atom.
DOI: 10.17188/1734317
title: Materials Data on TlRe by Materials Project

description: ReTl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to two equivalent Re and eight equivalent Tl atoms. Both Re–Re bond lengths are 2.48 Å. There are a spread of Re–Tl bond distances ranging from 3.05–3.15 Å. Tl is bonded to eight equivalent Re and four equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing TlTl4Re8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.10 Å) Tl–Tl bond lengths.
DOI: 10.17188/1734318
title: Materials Data on Na3SmCl6 by Materials Project

description: (Na)2NaSmCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaSmCl6 framework. In the NaSmCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Sm3+ atom.