cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653332
title: Materials Data on Ba2YbUO6 by Materials Project

description: Ba2YbUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent YbO6 octahedra. All Ba–O bond lengths are 3.10 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. Yb2+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.28 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Yb2+ atom.
DOI: 10.17188/1653333
title: Materials Data on YbZnPd2 by Materials Project

description: YbPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 2.82 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.82 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1653334
title: Materials Data on TiFe2O5 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: 10.17188/1653335
title: Materials Data on Sm(GeIr)2 by Materials Project

description: Sm(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.37 Å) Sm–Ir bond lengths. All Sm–Ge bond lengths are 3.27 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms.
DOI: 10.17188/1653336
title: Materials Data on Ce2Fe2Se2O3 by Materials Project

description: Ce2Fe2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.29 Å. All Ce–O bond lengths are 2.36 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.77 Å. Both Fe–O bond lengths are 2.03 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Ce3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1653337
title: Materials Data on Te3C2S2(OF)6 by Materials Project

description: (CF3)2Te2SO3TeSO3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four Te2SO3 clusters, and four TeSO3 clusters. In each Te2SO3 cluster, there are two inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded in a single-bond geometry to one O2- atom. The Te–O bond length is 2.74 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a single-bond geometry to one O2- atom. The Te–O bond length is 2.87 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three 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 Te+4.67+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te+4.67+ and one S2- atom. In each TeSO3 cluster, Te+4.67+ is bonded in a single-bond geometry to one O2- atom. The Te–O bond length is 2.67 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te+4.67+ and 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.
DOI: 10.17188/1653339
title: Materials Data on GaN 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: 10.17188/1653340
title: Materials Data on RbBaMnO4 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: 10.17188/1653342
title: Materials Data on SiNi3 by Materials Project

description: Ni3Si crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three nickel molecules and three Ni2Si sheets oriented in the (0, 0, 1) direction. In each Ni2Si sheet, Ni+1.33+ is bonded in a 3-coordinate geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded to six equivalent Ni+1.33+ and six equivalent Si4- atoms to form a mixture of edge, face, and corner-sharing SiSi6Ni6 cuboctahedra. All Si–Si bond lengths are 2.59 Å.
DOI: 10.17188/1653344
title: Materials Data on Y3Ni19B10 by Materials Project

description: YY2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two yttrium molecules and one Y2Ni19B10 framework. In the Y2Ni19B10 framework, Y3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.13 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.11 Å) and two longer (2.30 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.14–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.15 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.17 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Y3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.01 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+ and eight Ni+1.11+ atoms.
DOI: 10.17188/1653345
title: Materials Data on Sr2Cu(OF)2 by Materials Project

description: Sr2Cu(OF)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.36 Å) and two longer (2.91 Å) Sr–O bond lengths. There are two shorter (2.46 Å) and two longer (2.84 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.48 Å) and two longer (2.95 Å) Sr–O bond lengths. There are two shorter (2.39 Å) and two longer (2.61 Å) Sr–F bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–F bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form OSr4 tetrahedra that share corners with six equivalent FSr4Cu2 octahedra, corners with four equivalent OSr4 tetrahedra, an edgeedge with one FSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–72°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form distorted FSr4 tetrahedra that share corners with six equivalent FSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, an edgeedge with one FSr4Cu2 octahedra, and edges with four equivalent OSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–71°. In the second F1- site, F1- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form distorted FSr4Cu2 octahedra that share corners with two equivalent FSr4Cu2 octahedra, corners with six equivalent OSr4 tetrahedra, corners with six equivalent FSr4 tetrahedra, edges with two equivalent FSr4Cu2 octahedra, an edgeedge with one OSr4 tetrahedra, and an edgeedge with one FSr4 tetrahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1653346
title: Materials Data on K2NaO2 by Materials Project

description: K2NaO2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2NaO2 cluster. K is bonded in a single-bond geometry to one O atom. The K–O bond length is 2.32 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one K and one Na atom.
DOI: 10.17188/1653347
title: Materials Data on Cu6Hg3(SbS3)4 by Materials Project

description: Cu6Hg3(SbS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.55–2.64 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sb3+ atom to form corner-sharing SCu2HgSb tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one Sb3+ atom to form corner-sharing SCuHg2Sb tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sb3+ atom to form corner-sharing SCu2HgSb tetrahedra. In the fourth S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1653348
title: Materials Data on CdIn4TeAs4 by Materials Project

description: CdIn4As4Te is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent As3- and four equivalent Te2- atoms to form CdTe4As2 octahedra that share corners with two equivalent InAs6 octahedra, corners with four equivalent CdTe4As2 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight equivalent InTeAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–As bond lengths are 2.95 Å. All Cd–Te bond lengths are 2.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five As3- and one Te2- atom to form InTeAs5 octahedra that share corners with six InTeAs5 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.80 Å) and four longer (2.93 Å) In–As bond lengths. The In–Te bond length is 3.07 Å. In the second In3+ site, In3+ is bonded to six As3- atoms to form InAs6 octahedra that share a cornercorner with one CdTe4As2 octahedra, corners with five InTeAs5 octahedra, and edges with twelve InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–As bond distances ranging from 2.81–2.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and five In3+ atoms to form AsCdIn5 octahedra that share corners with six AsCdIn5 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second As3- site, As3- is bonded to six In3+ atoms to form AsIn6 octahedra that share a cornercorner with one TeCd4In2 octahedra, corners with five AsCdIn5 octahedra, and edges with twelve AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Te2- is bonded to four equivalent Cd2+ and two equivalent In3+ atoms to form TeCd4In2 octahedra that share corners with two equivalent AsIn6 octahedra, corners with four equivalent TeCd4In2 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight equivalent AsCdIn5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653349
title: Materials Data on Co3(P2O7)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: 10.17188/1653350
title: Materials Data on Cs4Fe2O5 by Materials Project

description: Cs4Fe2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.28 Å. Fe3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.
DOI: 10.17188/1653351
title: Materials Data on Cs2RbGdCl6 by Materials Project

description: Cs2RbGdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 4.12 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Gd3+ atom.
DOI: 10.17188/1653352
title: Materials Data on Li2Cr5O12 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: 10.17188/1653353
title: Materials Data on Mn2AlS4 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: 10.17188/1653354
title: Materials Data on Li6NiCl8 by Materials Project

description: Li6NiCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent NiCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–Cl bond lengths are 2.57 Å. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Ni square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Ni2+ atom to form ClLi4Ni square pyramids that share corners with nine equivalent ClLi4Ni square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Ni square pyramids.
DOI: 10.17188/1653356
title: Materials Data on BaMoP2 by Materials Project

description: BaMoP2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.19 Å. Mo4+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Mo–P bond lengths are 2.52 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo4+ atoms.
DOI: 10.17188/1653358
title: Materials Data on Be8Ru by Materials Project

description: Be8Ru crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.43 Å. All Be–Ru bond lengths are 2.44 Å. In the second Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.41 Å. Both Be–Ru bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to ten Be and one Ru atom. There are one shorter (2.13 Å) and three longer (2.63 Å) Be–Be bond lengths. The Be–Ru bond length is 2.31 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with eight BeBe9Ru3 cuboctahedra, edges with two equivalent BeBe10Ru2 cuboctahedra, and faces with fourteen BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.03–2.50 Å. Both Be–Ru bond lengths are 2.42 Å. In the fifth Be site, Be is bonded in a 6-coordinate geometry to twelve Be atoms. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. All Be–Ru bond lengths are 2.51 Å. Ru is bonded in a 1-coordinate geometry to sixteen Be atoms.
DOI: 10.17188/1653359
title: Materials Data on TmMn6(Sn2Ge)2 by Materials Project

description: TmMn6Sn4Ge2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to two equivalent Sn and six equivalent Ge atoms to form distorted edge-sharing TmSn2Ge6 hexagonal bipyramids. Both Tm–Sn bond lengths are 2.89 Å. All Tm–Ge bond lengths are 3.08 Å. Mn is bonded in a 12-coordinate geometry to four Sn and two equivalent Ge atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Mn–Sn bond lengths. Both Mn–Ge bond lengths are 2.53 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.87 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms.
DOI: 10.17188/1653360
title: Materials Data on Li2VO3F 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