cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750137
title: Materials Data on Yb2Be2GeO7 by Materials Project

description: Be2Yb2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.65 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.61 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three equivalent Yb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Yb3+, and one Ge4+ atom.
DOI: 10.17188/1750138
title: Materials Data on LuInNi4 by Materials Project

description: LuNi4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Lu–Ni bond lengths are 2.90 Å. All Lu–In bond lengths are 3.03 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiLu3In3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.
DOI: 10.17188/1750140
title: Materials Data on YbCeS3 by Materials Project

description: YbCeS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Yb–S bond distances ranging from 2.70–2.85 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.71–3.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent Ce3+ atoms to form corner-sharing SYb2Ce2 tetrahedra.
DOI: 10.17188/1750141
title: Materials Data on Gd2Cr2C3 by Materials Project

description: Gd2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Gd–C bond distances ranging from 2.51–2.71 Å. Cr3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Gd3+ and two equivalent Cr3+ atoms to form edge-sharing CGd4Cr2 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1750142
title: Materials Data on Li2VO2F 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: 10.17188/1750143
title: Materials Data on LiFe2P3O10 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: 10.17188/1750144
title: Materials Data on Mn3SnH by Materials Project

description: Mn3SnH is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Sn and two equivalent H atoms. All Mn–Sn bond lengths are 2.73 Å. Both Mn–H bond lengths are 1.93 Å. Sn is bonded to twelve equivalent Mn atoms to form SnMn12 cuboctahedra that share corners with twelve equivalent SnMn12 cuboctahedra, faces with six equivalent SnMn12 cuboctahedra, and faces with eight equivalent HMn6 octahedra. H is bonded to six equivalent Mn atoms to form HMn6 octahedra that share corners with six equivalent HMn6 octahedra and faces with eight equivalent SnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750145
title: Materials Data on YbF3 by Materials Project

description: YbF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve F1- atoms to form YbF12 cuboctahedra that share corners with four equivalent YbF12 cuboctahedra, corners with eight equivalent FYb4F8 cuboctahedra, corners with sixteen equivalent FYb4F4 tetrahedra, edges with eight equivalent YbF12 cuboctahedra, edges with eight equivalent FYb4F4 tetrahedra, faces with four equivalent YbF12 cuboctahedra, and faces with six equivalent FYb4F8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.59 Å) Yb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Yb3+ and four equivalent F1- atoms to form distorted FYb4F4 tetrahedra that share corners with eight equivalent YbF12 cuboctahedra, corners with eight equivalent FYb4F8 cuboctahedra, corners with eight equivalent FYb4F4 tetrahedra, edges with four equivalent YbF12 cuboctahedra, edges with four equivalent FYb4F8 cuboctahedra, edges with twelve equivalent FYb4F4 tetrahedra, and faces with six equivalent FYb4F4 tetrahedra. All F–F bond lengths are 2.41 Å. In the second F1- site, F1- is bonded to four equivalent Yb3+ and eight equivalent F1- atoms to form distorted FYb4F8 cuboctahedra that share corners with four equivalent FYb4F8 cuboctahedra, corners with eight equivalent YbF12 cuboctahedra, corners with sixteen equivalent FYb4F4 tetrahedra, edges with eight equivalent FYb4F8 cuboctahedra, edges with eight equivalent FYb4F4 tetrahedra, faces with four equivalent FYb4F8 cuboctahedra, and faces with six equivalent YbF12 cuboctahedra.
DOI: 10.17188/1750146
title: Materials Data on SiP2H18(C3Br2)2 by Materials Project

description: (P(CH3)3)2SiBr4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrabromosilane molecules and eight trimethylphosphine molecules.
DOI: 10.17188/1750147
title: Materials Data on HoBeO3 by Materials Project

description: BeHoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.78 Å. Ho is bonded to twelve equivalent O atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ho–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Ho atoms.
DOI: 10.17188/1750148
title: Materials Data on Tb3Pm by Materials Project

description: Tb3Pm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with four equivalent PmTb12 cuboctahedra, corners with fourteen TbTb8Pm4 cuboctahedra, edges with six equivalent PmTb12 cuboctahedra, edges with twelve equivalent TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with sixteen TbTb8Pm4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.65 Å. There are two shorter (3.59 Å) and two longer (3.63 Å) Tb–Pm bond lengths. In the second Tb site, Tb is bonded to eight Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with four equivalent PmTb12 cuboctahedra, corners with fourteen TbTb8Pm4 cuboctahedra, edges with six equivalent PmTb12 cuboctahedra, edges with twelve TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with sixteen TbTb8Pm4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.58–3.65 Å. There are two shorter (3.59 Å) and two longer (3.63 Å) Tb–Pm bond lengths. Pm is bonded to twelve Tb atoms to form PmTb12 cuboctahedra that share corners with six equivalent PmTb12 cuboctahedra, corners with twelve equivalent TbTb8Pm4 cuboctahedra, edges with eighteen TbTb8Pm4 cuboctahedra, faces with eight equivalent PmTb12 cuboctahedra, and faces with twelve TbTb8Pm4 cuboctahedra.
DOI: 10.17188/1750150
title: Materials Data on Ba2Ca3Tl2(SnO3)4 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: 10.17188/1750151
title: Materials Data on Fe3(AsO8)2 by Materials Project

description: Fe3(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(AsO8)2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one As atom.
DOI: 10.17188/1750152
title: Materials Data on Eu5B3O9F by Materials Project

description: Eu5B3O9F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.76 Å. The Eu–F bond length is 2.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.47–3.07 Å. In the third Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.51–2.83 Å. The Eu–F bond length is 2.47 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Eu2+ atoms.
DOI: 10.17188/1750153
title: Materials Data on Ce4SmO10 by Materials Project

description: SmCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.41 Å. Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ce atoms to form OCe4 tetrahedra that share corners with sixteen equivalent OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Sm tetrahedra.
DOI: 10.17188/1750154
title: Materials Data on Ba7SnN6 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: 10.17188/1750155
title: Materials Data on Cs2TlAuBr6 by Materials Project

description: Cs2AuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.74 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.93 Å. Br1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1750156
title: Materials Data on Ti2Be3(SiO4)3 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: 10.17188/1750157
title: Materials Data on Pr2(Al3Ir)3 by Materials Project

description: Pr2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Pr–Al bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and one Al atom.
DOI: 10.17188/1750158
title: Materials Data on K2Mo2Se2O11 by Materials Project

description: K2Mo2Se2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom.
DOI: 10.17188/1750159
title: Materials Data on Ta3O8 by Materials Project

description: Ta3O8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.
DOI: 10.17188/1750160
title: Materials Data on CdH8C4(NCl)2 by Materials Project

description: CdC4H8(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CdC4H8(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.46 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C+0.50- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1750161
title: Materials Data on MnCdAu2 by Materials Project

description: MnAu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnAu2Cd ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.47 Å. Au is bonded in a linear geometry to one Mn and one Cd atom. The Au–Cd bond length is 2.85 Å. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1750162
title: Materials Data on CuMoO4 by Materials Project

description: CuMoO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.92 Å) and two longer (1.95 Å) Mo–O bond length. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mo6+ and one Cu2+ atom.