cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753018
title: Materials Data on Ca3Co2(Si2O7)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: 10.17188/1753022
title: Materials Data on GeN2OF6 by Materials Project

description: N2GeOF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one GeOF6 framework. In the GeOF6 framework, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent OF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–F bond lengths are 1.84 Å. O2- is bonded to six equivalent F1- atoms to form OF6 octahedra that share corners with six equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–F bond lengths are 2.26 Å. F1- is bonded in a distorted linear geometry to one Ge4+ and one O2- atom.
DOI: 10.17188/1753023
title: Materials Data on CdB2 by Materials Project

description: CdB2 is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd is bonded to four equivalent B atoms to form corner-sharing CdB4 tetrahedra. All Cd–B bond lengths are 2.18 Å. B is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1753024
title: Materials Data on Sr3(ReN2)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: 10.17188/1753025
title: Materials Data on CeCoSb2 by Materials Project

description: CeCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.36 Å) Ce–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.58 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Co2+ atoms.
DOI: 10.17188/1753026
title: Materials Data on HfAsRu by Materials Project

description: HfRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.66–2.79 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to four Ru and five As atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Hf–Ru bond distances ranging from 2.90–2.99 Å. There are a spread of Hf–As bond distances ranging from 2.76–2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four As atoms. Both Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Ru–As bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, one Ru, and four As atoms. There are a spread of Ru–As bond distances ranging from 2.53–2.58 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.
DOI: 10.17188/1753027
title: Materials Data on LiPmO3 by Materials Project

description: LiPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.87 Å. Pm is bonded to twelve equivalent O atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Pm–O bond lengths are 2.65 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Pm atoms.
DOI: 10.17188/1753029
title: Materials Data on CsHo3 by Materials Project

description: CsHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ho atoms to form CsHo12 cuboctahedra that share corners with twelve equivalent CsHo12 cuboctahedra, edges with twenty-four equivalent HoCs4Ho8 cuboctahedra, faces with six equivalent CsHo12 cuboctahedra, and faces with twelve equivalent HoCs4Ho8 cuboctahedra. All Cs–Ho bond lengths are 3.75 Å. Ho is bonded to four equivalent Cs and eight equivalent Ho atoms to form distorted HoCs4Ho8 cuboctahedra that share corners with twelve equivalent HoCs4Ho8 cuboctahedra, edges with eight equivalent CsHo12 cuboctahedra, edges with sixteen equivalent HoCs4Ho8 cuboctahedra, faces with four equivalent CsHo12 cuboctahedra, and faces with fourteen equivalent HoCs4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.75 Å.
DOI: 10.17188/1753030
title: Materials Data on Cu3(I3O10)2 by Materials Project

description: Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1753031
title: Materials Data on YMoClO4 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: 10.17188/1753033
title: Materials Data on Ba2MgHg by Materials Project

description: Ba2MgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2MgHg ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Mg and one Hg atom. The Ba–Mg bond length is 3.75 Å. The Ba–Hg bond length is 3.35 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms. Hg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1753034
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve equivalent H+0.50+ atoms to form distorted MgH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 2.30 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent H+0.50+ atoms to form MgH4 tetrahedra that share corners with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 1.80 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one MgH4 tetrahedra and a faceface with one MgH12 cuboctahedra. There is three shorter (1.22 Å) and one longer (1.24 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a linear geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1753035
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.22–3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Mg and six equivalent Sn atoms to form a mixture of edge and corner-sharing SnMg6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Sn atoms.
DOI: 10.17188/1753037
title: Materials Data on Sm2Co3Ge5 by Materials Project

description: Sm2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 2.91–3.25 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.42–2.73 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Co, and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.91 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three Co and four Ge atoms.
DOI: 10.17188/1753039
title: Materials Data on Li4Ti2Co3Sn3O16 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: 10.17188/1753040
title: Materials Data on Ba2ZnWO6 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: 10.17188/1753041
title: Materials Data on VReO4 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: 10.17188/1753042
title: Materials Data on LiEu2Ir by Materials Project

description: LiEu2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Li–Eu bond lengths are 3.12 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Eu–Ir bond lengths are 3.12 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1753043
title: Materials Data on Zr3Rh by Materials Project

description: Zr3Rh crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Rh atoms to form distorted ZrZr8Rh4 cuboctahedra that share corners with twelve equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with ten equivalent ZrZr8Rh4 cuboctahedra. There are four shorter (2.85 Å) and four longer (3.22 Å) Zr–Zr bond lengths. All Zr–Rh bond lengths are 3.22 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Rh atoms. All Zr–Rh bond lengths are 2.85 Å. Rh is bonded to twelve Zr atoms to form RhZr12 cuboctahedra that share corners with four equivalent RhZr12 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Rh4 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with eight equivalent ZrZr8Rh4 cuboctahedra.
DOI: 10.17188/1753044
title: Materials Data on BaLi2Ca by Materials Project

description: Li2BaCa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2BaCa ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Ba and one Ca atom. The Li–Ba bond length is 3.84 Å. The Li–Ca bond length is 3.44 Å. Ba is bonded in a linear geometry to two equivalent Li atoms. Ca is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1753045
title: Materials Data on La2UTe5 by Materials Project

description: ULa2Te5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.16–3.31 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Te2- atoms to form a mixture of distorted corner and edge-sharing LaTe7 pentagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.15–3.36 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of La–Te bond distances ranging from 3.25–3.38 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four La3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent U4+ and three La3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent U4+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa3U2 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one U4+ and three La3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent U4+ and two equivalent La3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent La3+ atoms.
DOI: 10.17188/1753048
title: Materials Data on LiV2(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: 10.17188/1753049
title: Materials Data on Zr6Al16Ni7 by Materials Project

description: Zr6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ni and eight Al atoms. All Zr–Ni bond lengths are 3.11 Å. There are four shorter (2.86 Å) and four longer (3.07 Å) Zr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing NiZr4Al8 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.66 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Ni, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1753050
title: Materials Data on ZrCrAgS4 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: 10.17188/1753051
title: Materials Data on Rb2TiAgF6 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: 10.17188/1753052
title: Materials Data on KSr2I5 by Materials Project

description: KSr2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.50–4.11 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.40–3.64 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.26–3.49 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted IK2Sr2 trigonal pyramids that share corners with six IK2Sr3 square pyramids, corners with two equivalent IK2Sr2 trigonal pyramids, edges with three IK2Sr3 square pyramids, and an edgeedge with one IK2Sr2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third I1- site, I1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted IK2Sr3 square pyramids that share corners with eight IK2Sr3 square pyramids, corners with two equivalent IK2Sr2 trigonal pyramids, an edgeedge with one IK2Sr3 square pyramid, edges with two equivalent IK2Sr2 trigonal pyramids, and a faceface with one IK2Sr3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted IK2Sr3 square pyramids that share corners with four equivalent IK2Sr3 square pyramids, corners with four equivalent IK2Sr2 trigonal pyramids, edges with three IK2Sr3 square pyramids, an edgeedge with one IK2Sr2 trigonal pyramid, and a faceface with one IK2Sr3 square pyramid. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1753053
title: Materials Data on LiMnCoO4 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: 10.17188/1753054
title: Materials Data on Tb2Ce by Materials Project

description: Tb2Ce is alpha Samarium-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded to nine equivalent Tb and three equivalent Ce atoms to form TbTb9Ce3 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with nine equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with fifteen equivalent TbTb9Ce3 cuboctahedra, faces with seven equivalent CeTb6Ce6 cuboctahedra, and faces with twelve equivalent TbTb9Ce3 cuboctahedra. There are three shorter (3.52 Å) and six longer (3.55 Å) Tb–Tb bond lengths. All Tb–Ce bond lengths are 3.48 Å. Ce is bonded to six equivalent Tb and six equivalent Ce atoms to form CeTb6Ce6 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with twelve equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve equivalent TbTb9Ce3 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen equivalent TbTb9Ce3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å.
DOI: 10.17188/1753055
title: Materials Data on Dy5(Ge5Rh2)2 by Materials Project

description: Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Rh atoms.
DOI: 10.17188/1753056
title: Materials Data on Al2O3 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