cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710912
title: Materials Data on Sr2VMoO6 by Materials Project

description: Sr2VMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.90 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.02 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.03 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one V2+, and one Mo6+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent V2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1710913
title: Materials Data on Pm2TlHg by Materials Project

description: Pm2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Pm–Hg bond lengths are 3.34 Å. All Pm–Tl bond lengths are 3.34 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1710914
title: Materials Data on Rb2Cd5As4 by Materials Project

description: Rb2Cd5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (3.63 Å) and two longer (3.78 Å) Rb–As bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–2.90 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–2.92 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent Rb1+ and five Cd2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and five Cd2+ atoms.
DOI: 10.17188/1710915
title: Materials Data on LiMn2(BO3)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: 10.17188/1710916
title: Materials Data on PmSe by Materials Project

description: PmSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pm is bonded to four equivalent Se atoms to form corner-sharing PmSe4 tetrahedra. There are one shorter (2.83 Å) and three longer (2.86 Å) Pm–Se bond lengths. Se is bonded to four equivalent Pm atoms to form corner-sharing SePm4 tetrahedra.
DOI: 10.17188/1710917
title: Materials Data on Sr2YbUO6 by Materials Project

description: Sr2UYbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent YbO6 octahedra. All Sr–O bond lengths are 3.05 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.07 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U6+, and one Yb2+ atom.
DOI: 10.17188/1710918
title: Materials Data on Eu3(SnPd)2 by Materials Project

description: Eu3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to four equivalent Pd and five Sn atoms. There are a spread of Eu–Pd bond distances ranging from 3.06–3.48 Å. There are a spread of Eu–Sn bond distances ranging from 3.34–3.67 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to four equivalent Pd and five Sn atoms. There are two shorter (3.37 Å) and two longer (3.38 Å) Eu–Pd bond lengths. There are a spread of Eu–Sn bond distances ranging from 3.26–3.52 Å. Pd is bonded in a 10-coordinate geometry to six Eu, one Pd, and three Sn atoms. The Pd–Pd bond length is 2.94 Å. There are a spread of Pd–Sn bond distances ranging from 2.73–2.79 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Eu and four equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing SnEu8Pd4 cuboctahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Eu and two equivalent Pd atoms.
DOI: 10.17188/1710919
title: Materials Data on Er2Nb2S7O30 by Materials Project

description: Er2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Er and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Er and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the eighth O site, O is bonded in a linear geometry to one Er and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.
DOI: 10.17188/1710920
title: Materials Data on Nd4Co3Ge8 by Materials Project

description: Nd4Co3Ge8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.29 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.27 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.16–3.35 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.12–3.34 Å. In the fourth Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.24 Å. There are a spread of Nd–Ge bond distances ranging from 3.16–3.32 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.28–2.40 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.39 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.30–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Co atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Co atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms.
DOI: 10.17188/1710921
title: Materials Data on FeOF 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: 10.17188/1710922
title: Materials Data on Sm6InFe13 by Materials Project

description: Sm6Fe13In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one In atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.23 Å. The Sm–In bond length is 3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent In atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.27 Å. Both Sm–In bond lengths are 3.35 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In is bonded in a distorted q6 geometry to ten Sm atoms.
DOI: 10.17188/1710923
title: Materials Data on Sr3Sb3N5 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: 10.17188/1710924
title: Materials Data on NaCd2Rh by Materials Project

description: NaRhCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to six equivalent Rh and eight equivalent Cd atoms. All Na–Rh bond lengths are 3.37 Å. All Na–Cd bond lengths are 2.92 Å. Rh is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Cd atoms. All Rh–Cd bond lengths are 2.92 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Rh atoms.
DOI: 10.17188/1710925
title: Materials Data on Pm3Hf by Materials Project

description: Pm3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Hf atoms to form PmPm8Hf4 cuboctahedra that share corners with twelve equivalent PmPm8Hf4 cuboctahedra, edges with eight equivalent HfPm12 cuboctahedra, edges with sixteen equivalent PmPm8Hf4 cuboctahedra, faces with four equivalent HfPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Hf4 cuboctahedra. All Pm–Pm bond lengths are 3.52 Å. All Pm–Hf bond lengths are 3.52 Å. Hf is bonded to twelve equivalent Pm atoms to form HfPm12 cuboctahedra that share corners with twelve equivalent HfPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Hf4 cuboctahedra, faces with six equivalent HfPm12 cuboctahedra, and faces with twelve equivalent PmPm8Hf4 cuboctahedra.
DOI: 10.17188/1710926
title: Materials Data on LiMnO2 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: 10.17188/1710927
title: Materials Data on Mg4Te3S by Materials Project

description: Mg4Te3S is Enargite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. There are two shorter (2.79 Å) and one longer (2.83 Å) Mg–Te bond lengths. The Mg–S bond length is 2.50 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–Te bond lengths. In the third Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing MgTe2S2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–S bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra.
DOI: 10.17188/1710928
title: Materials Data on CdAg3 by Materials Project

description: Ag3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Cd atoms to form AgCd4Ag8 cuboctahedra that share corners with twelve equivalent AgCd4Ag8 cuboctahedra, edges with eight equivalent CdAg12 cuboctahedra, edges with sixteen AgCd4Ag8 cuboctahedra, faces with four equivalent CdAg12 cuboctahedra, and faces with fourteen AgCd4Ag8 cuboctahedra. There are four shorter (2.96 Å) and four longer (2.99 Å) Ag–Ag bond lengths. All Ag–Cd bond lengths are 2.99 Å. In the second Ag site, Ag is bonded to eight equivalent Ag and four equivalent Cd atoms to form AgCd4Ag8 cuboctahedra that share corners with four equivalent AgCd4Ag8 cuboctahedra, corners with eight equivalent CdAg12 cuboctahedra, edges with twenty-four AgCd4Ag8 cuboctahedra, faces with six equivalent CdAg12 cuboctahedra, and faces with twelve AgCd4Ag8 cuboctahedra. All Ag–Cd bond lengths are 2.96 Å. Cd is bonded to twelve Ag atoms to form CdAg12 cuboctahedra that share corners with four equivalent CdAg12 cuboctahedra, corners with eight equivalent AgCd4Ag8 cuboctahedra, edges with eight equivalent CdAg12 cuboctahedra, edges with sixteen equivalent AgCd4Ag8 cuboctahedra, faces with four equivalent CdAg12 cuboctahedra, and faces with fourteen AgCd4Ag8 cuboctahedra.
DOI: 10.17188/1710929
title: Materials Data on Pr3GaCo3 by Materials Project

description: Pr3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.03 Å. There are two shorter (3.31 Å) and one longer (3.34 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.89–3.18 Å. Both Pr–Ga bond lengths are 3.32 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Pr, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.42 Å. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Pr and two equivalent Co atoms. Ga is bonded to eight Pr and four equivalent Co atoms to form a mixture of distorted edge, face, and corner-sharing GaPr8Co4 cuboctahedra.
DOI: 10.17188/1710930
title: Materials Data on SrLaAl3O7 by Materials Project

description: LaSrAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Al2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent La3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSrLa2Al tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and one Al3+ atom.
DOI: 10.17188/1710931
title: Materials Data on TlSnPb2 by Materials Project

description: TlPb2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TlPb2Sn ribbons oriented in the (0, 1, 0) direction. Tl is bonded in a linear geometry to two equivalent Pb atoms. Both Tl–Pb bond lengths are 3.32 Å. Pb is bonded in a linear geometry to one Tl and one Sn atom. The Pb–Sn bond length is 2.73 Å. Sn is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1710932
title: Materials Data on CdC2S2(BrN2)2 by Materials Project

description: CdC2S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a distorted octahedral geometry to two equivalent N1-, two equivalent S2-, and two Br1- atoms. Both Cd–N bond lengths are 2.35 Å. Both Cd–S bond lengths are 2.98 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Cd–Br bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1- site, N1- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one Cd2+, one N1-, and two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) S–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and two equivalent S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and two equivalent S2- atoms.
DOI: 10.17188/1710933
title: Materials Data on LiY2Hg by Materials Project

description: LiY2Hg 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 Y atoms. All Li–Y bond lengths are 3.21 Å. Y is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hg atoms. All Y–Hg bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1710934
title: Materials Data on BrO4 by Materials Project

description: BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, four hydrogen peroxide molecules, two hypobromous acid molecules, and two trioxidane molecules.