cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314939
title: Materials Data on NaAc by Materials Project

description: NaAc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Na and six equivalent Ac atoms to form NaNa6Ac6 cuboctahedra that share corners with eighteen equivalent NaNa6Ac6 cuboctahedra, edges with six equivalent NaNa6Ac6 cuboctahedra, edges with twelve equivalent AcNa6Ac6 cuboctahedra, faces with eight equivalent NaNa6Ac6 cuboctahedra, and faces with twelve equivalent AcNa6Ac6 cuboctahedra. All Na–Na bond lengths are 3.88 Å. All Na–Ac bond lengths are 3.96 Å. Ac is bonded to six equivalent Na and six equivalent Ac atoms to form AcNa6Ac6 cuboctahedra that share corners with eighteen equivalent AcNa6Ac6 cuboctahedra, edges with six equivalent AcNa6Ac6 cuboctahedra, edges with twelve equivalent NaNa6Ac6 cuboctahedra, faces with eight equivalent AcNa6Ac6 cuboctahedra, and faces with twelve equivalent NaNa6Ac6 cuboctahedra. All Ac–Ac bond lengths are 3.88 Å.
DOI: 10.17188/1314940
title: Materials Data on PrHoZn2 by Materials Project

description: HoPrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.14 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pr atoms.
DOI: 10.17188/1314941
title: Materials Data on LuBe13 by Materials Project

description: LuBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Lu atoms to form a mixture of distorted corner, edge, and face-sharing BeLu2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.31 Å. Both Be–Lu bond lengths are 2.97 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. Lu is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1314942
title: Materials Data on Li3Hg by Materials Project

description: Li3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing LiHg4 cuboctahedra. All Li–Hg bond lengths are 2.92 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Li–Hg bond lengths are 2.94 Å. Hg is bonded to twelve Li atoms to form a mixture of face, edge, and corner-sharing HgLi12 cuboctahedra.
DOI: 10.17188/1314943
title: Materials Data on Ge3Te by Materials Project

description: (GeGeGe)Te is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeTe sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In each GeTe sheet, Ge is bonded in a square co-planar geometry to four equivalent Te atoms. All Ge–Te bond lengths are 2.92 Å. Te is bonded in a square co-planar geometry to four equivalent Ge atoms.
DOI: 10.17188/1314944
title: Materials Data on Li3In by Materials Project

description: Li3In is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent In atoms to form distorted LiLi8In4 cuboctahedra that share corners with twelve equivalent LiLi8In4 cuboctahedra, edges with eight equivalent LiLi8In4 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with ten equivalent LiLi8In4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.03 Å) Li–Li bond lengths. All Li–In bond lengths are 3.03 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent In atoms. All Li–In bond lengths are 2.90 Å. In is bonded to twelve Li atoms to form InLi12 cuboctahedra that share corners with four equivalent InLi12 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, edges with sixteen equivalent LiLi8In4 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with eight equivalent LiLi8In4 cuboctahedra.
DOI: 10.17188/1314945
title: Materials Data on HfSe3 (SG:11) 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: 10.17188/1314946
title: Materials Data on Li3C by Materials Project

description: CLi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Li1+ and four C3- atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4C4 tetrahedra. All Li–Li bond lengths are 2.29 Å. All Li–C bond lengths are 2.29 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eight equivalent Li1+ and six C3- atoms. There are four shorter (2.63 Å) and two longer (2.65 Å) Li–C bond lengths. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eight equivalent Li1+ and six C3- atoms. There are four shorter (2.63 Å) and two longer (2.65 Å) Li–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a body-centered cubic geometry to fourteen Li1+ atoms. In the second C3- site, C3- is bonded in a body-centered cubic geometry to fourteen Li1+ atoms.
DOI: 10.17188/1314947
title: Materials Data on PrGe3 by Materials Project

description: PrGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing PrGe12 cuboctahedra. All Pr–Ge bond lengths are 3.13 Å. Ge is bonded in a square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1314951
title: Materials Data on Tb2Co3Ge5 by Materials Project

description: Tb2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.42 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 2.41–2.69 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Co, and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Tb, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.87 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Co, and four Ge atoms.
DOI: 10.17188/1314952
title: Materials Data on Yb3U by Materials Project

description: UYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (3.59 Å) and six longer (4.15 Å) U–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.59 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Yb atoms.
DOI: 10.17188/1314953
title: Materials Data on Sm3Gd by Materials Project

description: GdSm3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Sm atoms to form GdSm12 cuboctahedra that share corners with six equivalent GdSm12 cuboctahedra, corners with twelve equivalent SmSm8Gd4 cuboctahedra, edges with eighteen equivalent SmSm8Gd4 cuboctahedra, faces with eight equivalent GdSm12 cuboctahedra, and faces with twelve equivalent SmSm8Gd4 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.64 Å) Gd–Sm bond lengths. Sm is bonded to four equivalent Gd and eight equivalent Sm atoms to form SmSm8Gd4 cuboctahedra that share corners with four equivalent GdSm12 cuboctahedra, corners with fourteen equivalent SmSm8Gd4 cuboctahedra, edges with six equivalent GdSm12 cuboctahedra, edges with twelve equivalent SmSm8Gd4 cuboctahedra, faces with four equivalent GdSm12 cuboctahedra, and faces with sixteen equivalent SmSm8Gd4 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.58–3.69 Å.
DOI: 10.17188/1314954
title: Materials Data on Tm3Ni7B2 by Materials Project

description: Tm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to two Tm, twelve equivalent Ni, and six B atoms. All Tm–Ni bond lengths are 2.90 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six equivalent Ni atoms to form edge-sharing NiTm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Tm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.
DOI: 10.17188/1314955
title: Materials Data on Zr9CoMo4 by Materials Project

description: Zr9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.95 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one Co atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.12 Å. The Zr–Co bond length is 2.59 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.70 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.92 Å. Co is bonded in a 6-coordinate geometry to six equivalent Zr atoms.
DOI: 10.17188/1314956
title: Materials Data on PaNi2Ge by Materials Project

description: PaNi2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ge atoms. All Pa–Ni bond lengths are 2.76 Å. All Pa–Ge bond lengths are 3.19 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.76 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Pa and eight equivalent Ni atoms.
DOI: 10.17188/1314957
title: Materials Data on LaPrIn2 by Materials Project

description: PrLaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.41 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.41 Å. In is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.
DOI: 10.17188/1314958
title: Materials Data on UCd2O5 by Materials Project

description: UCd2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–O bond distances ranging from 1.94–2.30 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent U6+ and two equivalent Cd2+ atoms to form corner-sharing OU2Cd2 tetrahedra.
DOI: 10.17188/1314959
title: Materials Data on Tl3Bi by Materials Project

description: Tl3Bi crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Tl3Bi ribbons oriented in the (0, 0, 1) direction. Tl is bonded in a distorted water-like geometry to two equivalent Bi atoms. Both Tl–Bi bond lengths are 3.42 Å. Bi is bonded in a 12-coordinate geometry to six equivalent Tl atoms.
DOI: 10.17188/1314960
title: Materials Data on Gd2AgRh by Materials Project

description: Gd2RhAg 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 Rh and four equivalent Ag atoms. All Gd–Rh bond lengths are 3.09 Å. All Gd–Ag bond lengths are 3.09 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1314961
title: Materials Data on Lu(BRh)4 by Materials Project

description: Lu(RhB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are a spread of Lu–Rh bond distances ranging from 2.90–3.25 Å. There are a spread of Lu–B bond distances ranging from 2.95–3.25 Å. Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.26 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, five equivalent Rh, and one B atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1314962
title: Materials Data on Na3Co by Materials Project

description: Na3Co is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Co4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Co bond lengths are 3.17 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Co atoms. All Na–Co bond lengths are 3.67 Å. Co is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1314963
title: Materials Data on Ho3Pu by Materials Project

description: PuHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Ho atoms to form PuHo12 cuboctahedra that share corners with twelve equivalent PuHo12 cuboctahedra, edges with twenty-four equivalent HoHo8Pu4 cuboctahedra, faces with six equivalent PuHo12 cuboctahedra, and faces with twelve equivalent HoHo8Pu4 cuboctahedra. All Pu–Ho bond lengths are 3.50 Å. Ho is bonded to four equivalent Pu and eight equivalent Ho atoms to form HoHo8Pu4 cuboctahedra that share corners with twelve equivalent HoHo8Pu4 cuboctahedra, edges with eight equivalent PuHo12 cuboctahedra, edges with sixteen equivalent HoHo8Pu4 cuboctahedra, faces with four equivalent PuHo12 cuboctahedra, and faces with fourteen equivalent HoHo8Pu4 cuboctahedra. All Ho–Ho bond lengths are 3.50 Å.
DOI: 10.17188/1314964
title: Materials Data on P2S7 by Materials Project

description: P2S7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one P2S7 ribbon oriented in the (-1, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the second S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. The S–S bond length is 2.06 Å. In the fifth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. In the sixth S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the seventh S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two equivalent P5+ atoms.
DOI: 10.17188/1314965
title: Materials Data on Ho6CoTe2 by Materials Project

description: Ho6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Ho–Co bond lengths are 2.79 Å. Both Ho–Te bond lengths are 3.27 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Ho–Co bond length is 3.34 Å. All Ho–Te bond lengths are 3.23 Å. Co is bonded in a 9-coordinate geometry to nine Ho atoms. Te is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1314966
title: Materials Data on NaAc2Pb by Materials Project

description: NaAc2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Na–Ac bond lengths are 3.61 Å. Ac is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Pb atoms. All Ac–Pb bond lengths are 3.61 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1314967
title: Materials Data on Li3Ca by Materials Project

description: Li3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Ca atoms. All Li–Li bond lengths are 3.25 Å. All Li–Ca bond lengths are 3.37 Å. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent Ca atoms. All Li–Ca bond lengths are 3.25 Å. Ca is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing CaLi12 cuboctahedra.
DOI: 10.17188/1314968
title: Materials Data on NaAc2Sn by Materials Project

description: NaAc2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Na–Ac bond lengths are 3.57 Å. Ac is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Ac–Sn bond lengths are 3.57 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1314969
title: Materials Data on Ge3B by Materials Project

description: BGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. B is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All B–Ge bond lengths are 2.79 Å. Ge is bonded in a 12-coordinate geometry to two equivalent B and eight equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.70–2.92 Å.
DOI: 10.17188/1314970
title: Materials Data on Mn2GaW by Materials Project

description: WMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All W–Mn bond lengths are 2.56 Å. All W–Ga bond lengths are 2.96 Å. Mn is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.56 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Mn atoms.
DOI: 10.17188/1314971
title: Materials Data on ReO3 by Materials Project

description: ReO3 is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Re–O bond lengths are 1.91 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Re6+ atoms.
DOI: 10.17188/1314972
title: Materials Data on Hf3Tl by Materials Project

description: Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Tl atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with ten equivalent HfHf8Tl4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) Hf–Hf bond lengths. All Hf–Tl bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Tl atoms. All Hf–Tl bond lengths are 3.07 Å. Tl is bonded to twelve Hf atoms to form TlHf12 cuboctahedra that share corners with four equivalent TlHf12 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, edges with sixteen equivalent HfHf8Tl4 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with eight equivalent HfHf8Tl4 cuboctahedra.