cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758205
title: Materials Data on MgTe(BrO)6 by Materials Project

description: (Mg(OBr)6)3MgO5Br4(Te)4BrOBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, one hypobromous acid molecule, four tellurium molecules, three Mg(OBr)6 clusters, and one MgO5Br4 cluster. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. There are five inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fifth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the MgO5Br4 cluster, Mg2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. There are four inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1758206
title: Materials Data on ZnHgS2 by Materials Project

description: HgZnS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with six equivalent HgS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Hg–S bond lengths are 2.56 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent HgS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.43 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Hg tetrahedra. In the second S2- site, S2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing SZnHg3 tetrahedra.
DOI: 10.17188/1758208
title: Materials Data on SrCo2(AsO4)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: 10.17188/1758210
title: Materials Data on CoS2(NO7)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: 10.17188/1758211
title: Materials Data on V2(B24C)3 by Materials Project

description: (VB4C)2(B)60B4C crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of one hundred and twenty boron molecules; two tetraborylmethane molecules; and four VB4C ribbons oriented in the (1, 0, 0) direction. In each VB4C ribbon, V3+ is bonded in a linear geometry to two equivalent C4- atoms. Both V–C bond lengths are 2.51 Å. There are two inequivalent B+0.08+ sites. In the first B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. In the second B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. C4- is bonded in a 4-coordinate geometry to two equivalent V3+ and four B+0.08+ atoms.
DOI: 10.17188/1758213
title: Materials Data on Mn2(CN2)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: 10.17188/1758214
title: Materials Data on SrGdNiO4 by Materials Project

description: GdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.73 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.71 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Gd3+, and one Ni3+ atom to form distorted OSrGd4Ni octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Gd3+, and one Ni3+ atom to form distorted OSr4GdNi octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.
DOI: 10.17188/1758215
title: Materials Data on Nd3Zn22 by Materials Project

description: Nd3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.67 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.15–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with fifteen ZnNd2Zn10 cuboctahedra, edges with four ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded to three Nd and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with nineteen ZnNd2Zn10 cuboctahedra, edges with two equivalent ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.68 Å. In the fourth Zn site, Zn is bonded to two equivalent Nd and ten Zn atoms to form ZnNd2Zn10 cuboctahedra that share corners with eighteen ZnNd2Zn10 cuboctahedra, edges with eight ZnNd3Zn9 cuboctahedra, and faces with eighteen ZnNd2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Nd and nine Zn atoms. Both Zn–Zn bond lengths are 2.82 Å.
DOI: 10.17188/1758216
title: Materials Data on BN 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: 10.17188/1758217
title: Materials Data on V2Ni(H4O5)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: 10.17188/1758218
title: Materials Data on Ba3Mn by Materials Project

description: Ba3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Mn atoms to form a mixture of distorted corner, edge, and face-sharing BaBa4Mn4 tetrahedra. All Ba–Ba bond lengths are 3.86 Å. All Ba–Mn bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1758220
title: Materials Data on Na2CoP2O7 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: 10.17188/1758221
title: Materials Data on Ni(GeN)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: 10.17188/1758222
title: Materials Data on Nd2Fe17C by Materials Project

description: Nd2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.35 Å. The Nd–C bond length is 2.58 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.76 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are two shorter (2.48 Å) and four longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, edges with seven FeNd3Fe9 cuboctahedra, faces with fourteen FeNd3Fe9 cuboctahedra, and a faceface with one CNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fifth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with sixteen FeNd3Fe9 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, edges with four FeNd3Fe9 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with fifteen FeNd3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are two shorter (2.44 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with twelve FeNd3Fe9 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, edges with eight FeNd2Fe10 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with six FeNd2Fe10 cuboctahedra, faces with fourteen FeNd3Fe9 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with eighteen FeNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe10 cuboctahedra, and faces with eight FeNd2Fe10 cuboctahedra.
DOI: 10.17188/1758223
title: Materials Data on Li2VCrO4 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: 10.17188/1758224
title: Materials Data on Zr6Be15Pd8 by Materials Project

description: Be15Zr6Pd8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing BeZr4Be4Pd4 cuboctahedra. All Be–Be bond lengths are 2.35 Å. All Be–Zr bond lengths are 2.93 Å. All Be–Pd bond lengths are 2.48 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Be–Pd bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Zr, and three equivalent Pd atoms. All Be–Be bond lengths are 2.45 Å. All Be–Zr bond lengths are 2.85 Å. All Be–Pd bond lengths are 2.43 Å. Zr is bonded in a 8-coordinate geometry to eight Be and four equivalent Pd atoms. All Zr–Pd bond lengths are 2.88 Å. Pd is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.
DOI: 10.17188/1758225
title: Materials Data on Al2CrN3 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: 10.17188/1758226
title: Materials Data on Eu3Ti by Materials Project

description: Eu3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to eight Eu and four equivalent Ti atoms to form EuEu8Ti4 cuboctahedra that share corners with twelve equivalent EuEu8Ti4 cuboctahedra, edges with eight equivalent TiEu12 cuboctahedra, edges with sixteen EuEu8Ti4 cuboctahedra, faces with four equivalent TiEu12 cuboctahedra, and faces with fourteen EuEu8Ti4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.66 Å) Eu–Eu bond lengths. All Eu–Ti bond lengths are 3.66 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent Ti atoms to form EuEu8Ti4 cuboctahedra that share corners with four equivalent EuEu8Ti4 cuboctahedra, corners with eight equivalent TiEu12 cuboctahedra, edges with twenty-four EuEu8Ti4 cuboctahedra, faces with six equivalent TiEu12 cuboctahedra, and faces with twelve EuEu8Ti4 cuboctahedra. All Eu–Ti bond lengths are 3.64 Å. Ti is bonded to twelve Eu atoms to form TiEu12 cuboctahedra that share corners with four equivalent TiEu12 cuboctahedra, corners with eight equivalent EuEu8Ti4 cuboctahedra, edges with eight equivalent TiEu12 cuboctahedra, edges with sixteen equivalent EuEu8Ti4 cuboctahedra, faces with four equivalent TiEu12 cuboctahedra, and faces with fourteen EuEu8Ti4 cuboctahedra.
DOI: 10.17188/1758227
title: Materials Data on Sr2MnRuO6 by Materials Project

description: Sr2MnRuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.75 Å) Sr–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (1.96 Å) and two longer (2.23 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mn2+, and one Ru6+ atom to form a mixture of distorted edge and corner-sharing OSr4MnRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1758228
title: Materials Data on SrSmNiO4 by Materials Project

description: SmSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.75 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.90–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Sm3+, and one Ni3+ atom to form distorted OSr2Sm3Ni octahedra that share corners with seventeen OSr2Sm2Ni2 octahedra, edges with eight OSr2Sm3Ni octahedra, and faces with four equivalent OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Sm3+, and one Ni3+ atom to form distorted OSr3Sm2Ni octahedra that share corners with seventeen OSr2Sm2Ni2 octahedra, edges with eight OSr2Sm3Ni octahedra, and faces with four equivalent OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1758229
title: Materials Data on Li2P5WO15 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: 10.17188/1758230
title: Materials Data on Ta4Te16PtI8 by Materials Project

description: Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.02 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.11 Å. Pt2+ is bonded in an octahedral geometry to six Te+0.88- atoms. There are a spread of Pt–Te bond distances ranging from 2.74–2.79 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.52 Å. In the second Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+, one Pt2+, and two equivalent I1- atoms. There are one shorter (4.28 Å) and one longer (4.44 Å) Te–I bond lengths. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.29 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.25–4.06 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 2.94 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.45–4.17 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and two I1- atoms. There are one shorter (3.17 Å) and one longer (4.03 Å) Te–I bond lengths. In the eighth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.02 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to ten Te+0.88- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te+0.88- atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Te+0.88- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.88- atom.