cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268198
title: Materials Data on Y2Te5O13 by Materials Project

description: Y2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.80 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.47 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.55 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms.
DOI: 10.17188/1268199
title: Materials Data on Na4Si3(SnO6)2 by Materials Project

description: Na4Si3(SnO6)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.00 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.10 Å) Sn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Na1+, one Sn4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3SiSn trigonal bipyramids.
DOI: 10.17188/1268200
title: Materials Data on CsLuP2O7 by Materials Project

description: CsLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1268201
title: Materials Data on Na2Si2O5 by Materials Project

description: Na2Si2O5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1268202
title: Materials Data on Cs2NaMnF6 by Materials Project

description: Cs2NaMnF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.20–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent MnF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cs–F bond distances ranging from 3.22–3.36 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–F bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Mn–F bond lengths are 1.96 Å. In the second Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Mn3+ atom.
DOI: 10.17188/1268203
title: Materials Data on KGeAuS3 by Materials Project

description: KAuGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.89 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one Au1+ and six S2- atoms. The K–Au bond length is 3.51 Å. There are a spread of K–S bond distances ranging from 3.31–3.73 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to one K1+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.29 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Au1+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1268204
title: Materials Data on KNb5O13 by Materials Project

description: KNb5O13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.09 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.
DOI: 10.17188/1268205
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.95 Å) and four longer (2.19 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1268206
title: Materials Data on Al(MoS2)4 by Materials Project

description: Al(MoS2)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.63 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.64 Å) Mo–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. All Al–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded to three Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.
DOI: 10.17188/1268209
title: Materials Data on CuGeO3 by Materials Project

description: CuGeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.80–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1268210
title: Materials Data on AsCS2N2OF5 by Materials Project

description: CAsN2S2OF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CAsN2S2OF5 clusters. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.29 Å. As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 1.94 Å. There are a spread of As–F bond distances ranging from 1.75–1.78 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1268211
title: Materials Data on PrSbO4 by Materials Project

description: PrSbO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.69 Å. Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Sb5+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Sb5+ atom.
DOI: 10.17188/1268212
title: Materials Data on CuHgSBr by Materials Project

description: CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.27 Å. There are one shorter (2.49 Å) and one longer (2.69 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, edges with two equivalent CuS2Br2 tetrahedra, and edges with two equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. There are two shorter (3.21 Å) and two longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 3.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cu1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1268213
title: Materials Data on DyCuTe2ClO6 by Materials Project

description: DyCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. The Cu–Cl bond length is 2.78 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.79 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.19 Å) and one longer (3.31 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Cu2+, and two Te4+ atoms. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.