cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283770
title: Materials Data on MoSe2Cl4O by Materials Project

description: MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four selenium molecules, eight MoOCl4 clusters, and six MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.68 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.43 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In two of the MoSeOCl4 clusters, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.35–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.98 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In four of the MoSeOCl4 clusters, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.44 Å. Se1+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.97 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ and one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.
DOI: 10.17188/1283772
title: Materials Data on Mn2InC10ClO10 by Materials Project

description: (Mn(CO)5)2InCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chloroindium molecule and four Mn(CO)5 clusters. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.
DOI: 10.17188/1283773
title: Materials Data on Fe2Os(CO)12 by Materials Project

description: Os(Fe(CO)3)2(CO)6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules, four osmium molecules, and eight Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In six of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1283778
title: Materials Data on TeS7Br2 by Materials Project

description: TeS7(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four TeS7 clusters. In each TeS7 cluster, Te4+ is bonded in a water-like geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.01 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Te4+ and one S2- atom.
DOI: 10.17188/1283781
title: Materials Data on CsRe3(S2Br)2 by Materials Project

description: CsRe3(S2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.08 Å. There are a spread of Cs–Br bond distances ranging from 3.70–3.92 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of corner and edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of corner and edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re3+ atom.
DOI: 10.17188/1283782
title: Materials Data on MnSb6(Pb2S7)2 by Materials Project

description: MnPb4Sb6S14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.72 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.46 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.08 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, one Pb2+, and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.
DOI: 10.17188/1283783
title: Materials Data on HfGe2Rh by Materials Project

description: HfRhGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.08–3.27 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.05–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.99 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Hf, one Rh, and six Ge atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Ge bond distances ranging from 2.51–2.66 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Hf, two equivalent Rh, and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Rh atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Rh, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Rh atoms.
DOI: 10.17188/1283784
title: Materials Data on Pr3Sn13Rh4 by Materials Project

description: Pr3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Pr–Rh bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Rh, and one Sn atom.
DOI: 10.17188/1283785
title: Materials Data on Cu2P8Se3Br2 by Materials Project

description: (CuBr)2P8Se3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four bromocopper molecules, eight phosphine molecules, and twelve PPSe clusters. In each PPSe cluster, P+0.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The P–Se bond length is 2.29 Å. Se2- is bonded in an L-shaped geometry to two equivalent P+0.75+ atoms.
DOI: 10.17188/1283786
title: Materials Data on Rb3Nb2AsSe11 by Materials Project

description: Rb3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.91 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.97 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Rb1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Rb1+, one Nb5+, and one As3+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the eleventh Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one Nb5+ and one As3+ atom.
DOI: 10.17188/1283787
title: Materials Data on Cs3Nb2AsSe11 by Materials Project

description: Cs3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.55–4.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.94 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.36–2.98 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.45- atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Cs1+, one Nb5+, and one As3+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Cs1+ and two Nb5+ atoms. In the tenth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom.
DOI: 10.17188/1283788
title: Materials Data on Yb2Te5O13 by Materials Project

description: Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Yb2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.70 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 are a spread of Te–O bond distances ranging from 1.87–2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. In the third 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 1.85–2.62 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 1.85–2.18 Å. In the fifth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.96 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Te4+ atom.