cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204329
title: Materials Data on TmAgSn by Materials Project

description: TmAgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Ag and five Sn atoms. There are two shorter (3.26 Å) and four longer (3.55 Å) Tm–Ag bond lengths. There are four shorter (3.13 Å) and one longer (3.17 Å) Tm–Sn bond lengths. Ag is bonded to six equivalent Tm, two equivalent Ag, and four Sn atoms to form a mixture of distorted edge, face, and corner-sharing AgTm6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.15 Å. There are two shorter (2.83 Å) and two longer (2.88 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ag atoms.
DOI: 10.17188/1204330
title: Materials Data on NiGe2 by Materials Project

description: NiGe2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ni is bonded in a 9-coordinate geometry to one Ni and eight Ge atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ni and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded to four equivalent Ni atoms to form a mixture of distorted edge and corner-sharing GeNi4 tetrahedra.
DOI: 10.17188/1204331
title: Materials Data on Rb2Cd3Te4 by Materials Project

description: Rb2Cd3Te4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.22 Å. In the third Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.87–4.07 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.83–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.79–3.01 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.82–2.99 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cd2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Cd2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms.
DOI: 10.17188/1204332
title: Materials Data on TlTeF5 by Materials Project

description: TlTeF5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TlTeF5 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.90–3.39 Å. Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Tl1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one Te4+ atom.
DOI: 10.17188/1204333
title: Materials Data on SbXe2F9 by Materials Project

description: Xe2F3SbF6 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four SbF6 clusters and four Xe2F3 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each Xe2F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.21 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1204334
title: Materials Data on Mn9(NbGe4)2 by Materials Project

description: Mn9(NbGe4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share a cornercorner with one MnGe7 pentagonal bipyramid, corners with three NbGe7 pentagonal bipyramids, an edgeedge with one MnGe7 pentagonal bipyramid, edges with two equivalent NbGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.62–2.79 Å. In the second Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share corners with three NbGe7 pentagonal bipyramids, corners with four equivalent MnGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.69–2.82 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.51 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.41–2.69 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.57–2.61 Å. In the fourth Mn site, Mn is bonded to seven Ge atoms to form distorted MnGe7 pentagonal bipyramids that share corners with two equivalent MnGe7 pentagonal bipyramids, corners with five NbGe7 pentagonal bipyramids, and an edgeedge with one NbGe7 pentagonal bipyramid. There are a spread of Mn–Ge bond distances ranging from 2.51–2.76 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.71 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.85 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.91 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to one Nb and nine Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Nb and six Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Nb, five Mn, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Nb and five Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms.
DOI: 10.17188/1204335
title: Materials Data on Mn4Nb7Ge8 by Materials Project

description: Nb7Mn4Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted face and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.76–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.63–3.02 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.68–2.98 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.67–2.74 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–2.91 Å. In the sixth Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.60–2.84 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.56–2.63 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.47–2.79 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.82 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Nb and three Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Nb and four Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Nb, two Mn, and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Nb and five Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Nb and four Mn atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to four Nb and four Mn atoms.
DOI: 10.17188/1204336
title: Materials Data on Te4Pd9 by Materials Project

description: Pd9Te4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.25 Å. There are a spread of Pd–Te bond distances ranging from 2.63–2.89 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.13 Å. There are a spread of Pd–Te bond distances ranging from 2.75–3.10 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.05 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.02 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.22 Å. There are a spread of Pd–Te bond distances ranging from 2.74–3.02 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.83 Å) and one longer (3.04 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.69–2.77 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.93 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.83 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. The Pd–Pd bond length is 3.07 Å. There are a spread of Pd–Te bond distances ranging from 2.65–2.81 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are one shorter (2.77 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.93 Å. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.86 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms. In the fourth Te site, Te is bonded in a distorted q6 geometry to nine Pd atoms.
DOI: 10.17188/1204337
title: Materials Data on Sr11(ReO6)4 by Materials Project

description: Sr11Re4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.96 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.97 Å. There are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.91–1.99 Å. In the second Re+6.50+ site, Re+6.50+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.91 Å) and two longer (1.92 Å) Re–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re+6.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re+6.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re+6.50+ atom.
DOI: 10.17188/1204338
title: Materials Data on Ba4I6O by Materials Project

description: Ba4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1204339
title: Materials Data on Cs2UO4 by Materials Project

description: Cs2UO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.36 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.21 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one U6+ atom.
DOI: 10.17188/1204340
title: Materials Data on Sr4I6O by Materials Project

description: Sr4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–I bond distances ranging from 3.34–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Sr–O bond length is 2.41 Å. There are three shorter (3.47 Å) and three longer (3.63 Å) Sr–I bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.
DOI: 10.17188/1204341
title: Materials Data on Ba3Sb2O by Materials Project

description: Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+ atoms to form corner-sharing OBa4 tetrahedra.
DOI: 10.17188/1204342
title: Materials Data on Sb2MoSe by Materials Project

description: MoSb2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are a spread of Mo–Sb bond distances ranging from 2.84–2.88 Å. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Mo–Sb bond lengths. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–2.94 Å. In the second Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. The Sb–Sb bond length is 2.92 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.31 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 3.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.
DOI: 10.17188/1204343
title: Materials Data on Er7(NiTe)2 by Materials Project

description: Er7(NiTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.21 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ni and one Te atom. There are two shorter (2.77 Å) and one longer (3.16 Å) Er–Ni bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Te atoms. Both Er–Ni bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ni and three Te atoms. Both Er–Ni bond lengths are 2.77 Å. There are one shorter (3.11 Å) and two longer (3.17 Å) Er–Te bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.
DOI: 10.17188/1204345
title: Materials Data on Rb5Au3O2 by Materials Project

description: Rb5Au3O2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.99 Å. Both Rb–O bond lengths are 2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.75 Å. Both Rb–O bond lengths are 2.93 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are two shorter (3.66 Å) and two longer (3.92 Å) Rb–Au bond lengths. There are one shorter (2.78 Å) and one longer (2.85 Å) Rb–O bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to ten Rb1+ atoms. In the second Au+0.33- site, Au+0.33- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. O2- is bonded to five Rb1+ and one Au+0.33- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–14°.