cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708826
title: Materials Data on CeSi3Os by Materials Project

description: CeOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form a mixture of distorted corner, edge, and face-sharing CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 3.08–3.41 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.35 Å) and four longer (2.38 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ce3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1708827
title: Materials Data on NaMgSO7 by Materials Project

description: NaMgSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.73 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mg–O bond distances ranging from 1.98–2.51 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Mg atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one O atom. The O–O bond length is 1.25 Å.
DOI: 10.17188/1708828
title: Materials Data on Na3AuN2 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: 10.17188/1708829
title: Materials Data on SrCa2(FeAs)6 by Materials Project

description: SrCa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Sr–As bond lengths are 3.21 Å. Ca2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ca–As bond distances ranging from 3.18–3.24 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Ca2+, and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Ca2+, and four equivalent Fe2+ atoms.
DOI: 10.17188/1708830
title: Materials Data on Mn2IrRh by Materials Project

description: Mn2IrRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Mn–Ir bond lengths are 2.64 Å. All Mn–Rh bond lengths are 2.64 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1709131
title: Materials Data on LaB5HO10 by Materials Project

description: LaB5HO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent La and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms.
DOI: 10.17188/1709132
title: Materials Data on LiNi5O3F5 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: 10.17188/1709133
title: Materials Data on LaCoO3 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: 10.17188/1709134
title: Materials Data on GdB4 by Materials Project

description: GdB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Gd–B bond distances ranging from 2.74–3.08 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Gd and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Gd and five B atoms. The B–B bond length is 1.65 Å. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Gd and three B atoms. The B–B bond length is 1.76 Å.
DOI: 10.17188/1709135
title: Materials Data on Ce5Sn3 by Materials Project

description: Ce5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Sn atoms to form corner-sharing CeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are four shorter (3.28 Å) and two longer (3.41 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.16–3.34 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to ten Ce atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom. The Sn–Sn bond length is 3.01 Å.
DOI: 10.17188/1709136
title: Materials Data on Rb3GdV2O8 by Materials Project

description: Rb3GdV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.31 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent GdO6 octahedra. There are six shorter (3.21 Å) and six longer (3.56 Å) Rb–O bond lengths. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Gd–O bond lengths are 2.32 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent GdO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Gd3+, and one V5+ atom.
DOI: 10.17188/1709137
title: Materials Data on CdHg3Te4 by Materials Project

description: Hg3CdTe4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Hg–Te bond lengths are 2.89 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with twelve equivalent HgTe4 tetrahedra. All Cd–Te bond lengths are 2.88 Å. Te2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing TeCdHg3 tetrahedra.
DOI: 10.17188/1709138
title: Materials Data on Lu2Al3Fe by Materials Project

description: Lu2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, three equivalent Fe, and nine equivalent Al atoms. All Lu–Lu bond lengths are 3.28 Å. All Lu–Fe bond lengths are 3.16 Å. There are three shorter (3.09 Å) and six longer (3.16 Å) Lu–Al bond lengths. Fe is bonded to six equivalent Lu and six equivalent Al atoms to form FeLu6Al6 cuboctahedra that share corners with six equivalent FeLu6Al6 cuboctahedra, corners with twelve equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent FeLu6Al6 cuboctahedra, and faces with eighteen equivalent AlLu6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.66 Å. Al is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al6 cuboctahedra, corners with fourteen equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent AlLu6Al4Fe2 cuboctahedra, faces with six equivalent FeLu6Al6 cuboctahedra, and faces with twelve equivalent AlLu6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.70 Å.
DOI: 10.17188/1709139
title: Materials Data on Te4Au(OF5)4 by Materials Project

description: AuTe4(OF5)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuTe4(OF5)4 cluster. Au is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Au–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.86–1.89 Å. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Au and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Au and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1709140
title: Materials Data on Fe(CN)3 by Materials Project

description: FeFe(CN)6 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four iron molecules and four Fe(CN)6 clusters. In each Fe(CN)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.88 Å. C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Fe3+ and one C2+ atom.
DOI: 10.17188/1709141
title: Materials Data on LiTb3 by Materials Project

description: LiTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tb atoms to form LiTb12 cuboctahedra that share corners with twelve equivalent LiTb12 cuboctahedra, edges with twenty-four equivalent TbLi4Tb8 cuboctahedra, faces with six equivalent LiTb12 cuboctahedra, and faces with twelve equivalent TbLi4Tb8 cuboctahedra. All Li–Tb bond lengths are 3.46 Å. Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen equivalent TbLi4Tb8 cuboctahedra. All Tb–Tb bond lengths are 3.46 Å.
DOI: 10.17188/1709142
title: Materials Data on Ce3Pt4 by Materials Project

description: Ce3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.89–3.34 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Ce and three equivalent Pt atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Pt–Pt bond lengths.
DOI: 10.17188/1709144
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.25 Å) Cd–Cd bond lengths.
DOI: 10.17188/1709145
title: Materials Data on PrGa3Pt by Materials Project

description: PrPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Pr–Pt bond lengths are 3.44 Å. There are eight shorter (3.25 Å) and four longer (3.44 Å) Pr–Ga bond lengths. Pt is bonded to four equivalent Pr and eight Ga atoms to form distorted PtPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Pt4 cuboctahedra, faces with four equivalent PtPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pt4 cuboctahedra. There are four shorter (2.58 Å) and four longer (3.00 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pt, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Pt, and four equivalent Ga atoms to form GaPr4Ga4Pt4 cuboctahedra that share corners with four equivalent PtPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Pt4 cuboctahedra, edges with two equivalent PtPr4Ga8 cuboctahedra, faces with four equivalent PtPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1709146
title: Materials Data on SnH12N3F7 by Materials Project

description: (NH4)3SnF7 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight tetrafluorostannane;dihydrofluoride molecules and eight N3H12F clusters. In each N3H12F cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.54 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.
DOI: 10.17188/1709147
title: Materials Data on V2OF6 by Materials Project

description: V2OF6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.97 Å) and two longer (1.98 Å) V–F bond length. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is two shorter (1.97 Å) and four longer (1.98 Å) V–F bond length. O2- is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (3.10 Å) and two longer (3.14 Å) O–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ and one O2- atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ and one O2- atom.
DOI: 10.17188/1709148
title: Materials Data on Na2TeO5 by Materials Project

description: Na2TeO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.11 Å) and four longer (2.61 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Na–O bond lengths are 2.40 Å. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with four equivalent ONa2TeO trigonal pyramids. There are one shorter (1.86 Å) and four longer (2.19 Å) Te–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Te atom. In the second O site, O is bonded to two Na, one Te, and one O atom to form distorted ONa2TeO trigonal pyramids that share a cornercorner with one TeO5 square pyramid, corners with five equivalent ONa2TeO trigonal pyramids, and edges with two equivalent ONa2TeO trigonal pyramids. The O–O bond length is 1.50 Å.
DOI: 10.17188/1709150
title: Materials Data on TbMgTl2 by Materials Project

description: MgTbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.24 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.24 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tb atoms.