cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720915
title: Materials Data on NaHg2Sb by Materials Project

description: NaHg2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaHg2Sb ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a linear geometry to two equivalent Hg1+ atoms. Both Na–Hg bond lengths are 2.97 Å. Hg1+ is bonded in a linear geometry to one Na1+ and one Sb3- atom. The Hg–Sb bond length is 3.08 Å. Sb3- is bonded in a linear geometry to two equivalent Hg1+ atoms.
DOI: 10.17188/1720916
title: Materials Data on Zr(US2)3 by Materials Project

description: Zr(US2)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.30 Å. In the second U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, edges with four US7 pentagonal bipyramids, and edges with four equivalent ZrS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.69–2.76 Å. In the third U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, corners with four equivalent ZrS7 pentagonal bipyramids, edges with two equivalent ZrS7 pentagonal bipyramids, and edges with four US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.73–2.78 Å. Zr2+ is bonded to seven S2- atoms to form distorted ZrS7 pentagonal bipyramids that share corners with four equivalent US7 pentagonal bipyramids, edges with six US7 pentagonal bipyramids, and faces with two equivalent ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.66–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.33+ and two equivalent Zr2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.33+ atoms. In the third S2- site, S2- is bonded to three U+3.33+ and two equivalent Zr2+ atoms to form distorted SZr2U3 square pyramids that share corners with eight SU5 square pyramids, edges with four SZr2U3 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four U+3.33+ and one Zr2+ atom to form distorted SZrU4 trigonal bipyramids that share corners with eight SU5 square pyramids, edges with four SZr2U3 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with four equivalent SZr2U3 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, edges with four SU5 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three U+3.33+ and two equivalent Zr2+ atoms to form SZr2U3 square pyramids that share corners with four equivalent SZr2U3 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, and edges with six SU5 square pyramids.
DOI: 10.17188/1720917
title: Materials Data on SrTh(PS4)2 by Materials Project

description: SrTh(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded to eight S2- atoms to form distorted SrS8 hexagonal bipyramids that share edges with two equivalent SrS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.13 Å) and four longer (3.18 Å) Sr–S bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Th–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SrS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+, one Th4+, and one P5+ atom.
DOI: 10.17188/1720918
title: Materials Data on CuAs 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: 10.17188/1720919
title: Materials Data on SrNiO3 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: 10.17188/1720920
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Sn atoms to form distorted MgSn3 cuboctahedra that share corners with seventeen MgSn3 cuboctahedra and edges with two MgSn5 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to five Sn atoms to form distorted MgSn5 cuboctahedra that share corners with eighteen MgSn3 cuboctahedra, edges with seven MgSn3 cuboctahedra, and a faceface with one MgSn4 cuboctahedra. There are three shorter (3.21 Å) and two longer (3.23 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Sn atoms to form distorted MgSn4 cuboctahedra that share corners with nineteen MgSn3 cuboctahedra, edges with three MgSn5 cuboctahedra, and a faceface with one MgSn5 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra.
DOI: 10.17188/1720921
title: Materials Data on Sr2CN2 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: 10.17188/1720924
title: Materials Data on Li3Fe(PO4)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: 10.17188/1720925
title: Materials Data on Zr6CuBi2 by Materials Project

description: Zr6CuBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Cu and four equivalent Bi atoms. The Zr–Cu bond length is 3.10 Å. All Zr–Bi bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent Bi atoms. Both Zr–Cu bond lengths are 2.68 Å. Both Zr–Bi bond lengths are 3.06 Å. Cu is bonded in a 9-coordinate geometry to nine Zr atoms. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1720926
title: Materials Data on LiVF3 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: 10.17188/1720927
title: Materials Data on K2AgBiI6 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: 10.17188/1720928
title: Materials Data on LaDy by Materials Project

description: La(Dy) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Dy and six equivalent La atoms to form DyLa6Dy6 cuboctahedra that share corners with eighteen equivalent DyLa6Dy6 cuboctahedra, edges with six equivalent DyLa6Dy6 cuboctahedra, edges with twelve equivalent LaLa6Dy6 cuboctahedra, faces with eight equivalent DyLa6Dy6 cuboctahedra, and faces with twelve equivalent LaLa6Dy6 cuboctahedra. All Dy–Dy bond lengths are 3.66 Å. All Dy–La bond lengths are 3.66 Å. La is bonded to six equivalent Dy and six equivalent La atoms to form LaLa6Dy6 cuboctahedra that share corners with eighteen equivalent LaLa6Dy6 cuboctahedra, edges with six equivalent LaLa6Dy6 cuboctahedra, edges with twelve equivalent DyLa6Dy6 cuboctahedra, faces with eight equivalent LaLa6Dy6 cuboctahedra, and faces with twelve equivalent DyLa6Dy6 cuboctahedra. All La–La bond lengths are 3.66 Å.
DOI: 10.17188/1720929
title: Materials Data on Li4Ti3Fe2Sn3O16 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: 10.17188/1720931
title: Materials Data on NdZr by Materials Project

description: NdZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Zr atoms to form NdNd6Zr6 cuboctahedra that share corners with eighteen equivalent NdNd6Zr6 cuboctahedra, edges with six equivalent NdNd6Zr6 cuboctahedra, edges with twelve equivalent ZrNd6Zr6 cuboctahedra, faces with eight equivalent NdNd6Zr6 cuboctahedra, and faces with twelve equivalent ZrNd6Zr6 cuboctahedra. All Nd–Nd bond lengths are 3.41 Å. All Nd–Zr bond lengths are 3.43 Å. Zr is bonded to six equivalent Nd and six equivalent Zr atoms to form ZrNd6Zr6 cuboctahedra that share corners with eighteen equivalent ZrNd6Zr6 cuboctahedra, edges with six equivalent ZrNd6Zr6 cuboctahedra, edges with twelve equivalent NdNd6Zr6 cuboctahedra, faces with eight equivalent ZrNd6Zr6 cuboctahedra, and faces with twelve equivalent NdNd6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.41 Å.
DOI: 10.17188/1720933
title: Materials Data on Rb(MoSe)3 by Materials Project

description: Rb(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.61 Å) and six longer (3.65 Å) Rb–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.
DOI: 10.17188/1720934
title: Materials Data on SmCo4Cu by Materials Project

description: SmCo4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Cu atoms. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Sm–Co bond lengths. All Sm–Cu bond lengths are 2.87 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted CoSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Co9 cuboctahedra, corners with twelve equivalent CoSm4Co6Cu2 cuboctahedra, edges with six equivalent CoSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Co9 cuboctahedra, and faces with twenty CoSm3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.45 Å. All Co–Cu bond lengths are 2.87 Å. In the second Co site, Co is bonded to four equivalent Sm, six Co, and two equivalent Cu atoms to form CoSm4Co6Cu2 cuboctahedra that share corners with four equivalent CuSm3Co9 cuboctahedra, corners with twenty CoSm3Co6Cu3 cuboctahedra, edges with ten equivalent CoSm4Co6Cu2 cuboctahedra, faces with six equivalent CuSm3Co9 cuboctahedra, and faces with sixteen CoSm3Co6Cu3 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.46 Å. Cu is bonded to three equivalent Sm and nine Co atoms to form distorted CuSm3Co9 cuboctahedra that share corners with twenty-one CoSm3Co6Cu3 cuboctahedra, edges with six equivalent CuSm3Co9 cuboctahedra, faces with two equivalent CuSm3Co9 cuboctahedra, and faces with twenty-one CoSm3Co6Cu3 cuboctahedra.
DOI: 10.17188/1720936
title: Materials Data on Sr3(GaO6)2 by Materials Project

description: Sr3(GaO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr is bonded to eight equivalent O atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are four shorter (2.62 Å) and four longer (2.63 Å) Sr–O bond lengths. Ga is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ga–O bond lengths are 1.95 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Sr and one Ga atom.
DOI: 10.17188/1720937
title: Materials Data on Pr3Gd by Materials Project

description: GdPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Pr atoms to form GdPr12 cuboctahedra that share corners with six equivalent GdPr12 cuboctahedra, corners with twelve equivalent PrPr8Gd4 cuboctahedra, edges with eighteen equivalent PrPr8Gd4 cuboctahedra, faces with eight equivalent GdPr12 cuboctahedra, and faces with twelve equivalent PrPr8Gd4 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Gd–Pr bond lengths. Pr is bonded to four equivalent Gd and eight equivalent Pr atoms to form PrPr8Gd4 cuboctahedra that share corners with four equivalent GdPr12 cuboctahedra, corners with fourteen equivalent PrPr8Gd4 cuboctahedra, edges with six equivalent GdPr12 cuboctahedra, edges with twelve equivalent PrPr8Gd4 cuboctahedra, faces with four equivalent GdPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Gd4 cuboctahedra. There are two shorter (3.68 Å) and six longer (3.70 Å) Pr–Pr bond lengths.
DOI: 10.17188/1720939
title: Materials Data on MnFeBO4 by Materials Project

description: MnFeBO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom.
DOI: 10.17188/1720940
title: Materials Data on Sm2CuSe2F by Materials Project

description: Sm2CuSe2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sm2CuSe2F ribbon oriented in the (0, 0, 1) direction. Sm2+ is bonded in a linear geometry to one Se2- and one F1- atom. The Sm–Se bond length is 2.73 Å. The Sm–F bond length is 2.27 Å. Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.24 Å. Se2- is bonded in a linear geometry to one Sm2+ and one Cu1+ atom. F1- is bonded in a linear geometry to two equivalent Sm2+ atoms.
DOI: 10.17188/1720942
title: Materials Data on SiO2 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: 10.17188/1720943
title: Materials Data on Gd2InHg by Materials Project

description: Gd2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Gd–Hg bond lengths are 3.18 Å. All Gd–In bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1720944
title: Materials Data on Er2Ga8Fe by Materials Project

description: Er2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.98–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra.
DOI: 10.17188/1720945
title: Materials Data on Tm3Ge4 by Materials Project

description: Tm3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.96–3.07 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.87–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ge atoms.
DOI: 10.17188/1720946
title: Materials Data on C by Materials Project

description: C is High (Orthorhombic) Tridymite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.71 Å) C–C bond length. In the second C site, C is bonded in a linear geometry to two C atoms. The C–C bond length is 1.21 Å.
DOI: 10.17188/1720947
title: Materials Data on Ba2YCo3O8 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