cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655943
title: Materials Data on Nd2Co17N2 by Materials Project

description: Nd2Co17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Co and two equivalent N atoms. There are a spread of Nd–Co bond distances ranging from 2.99–3.41 Å. Both Nd–N bond lengths are 2.51 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Nd and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.74 Å. In the second Co site, Co is bonded to three equivalent Nd and nine Co atoms to form distorted CoNd3Co9 cuboctahedra that share corners with eleven CoNd3Co9 cuboctahedra, corners with four equivalent NNd2Co4 octahedra, edges with four CoNd3Co9 cuboctahedra, faces with eight CoNd3Co9 cuboctahedra, and faces with two equivalent NNd2Co4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Co–Co bond distances ranging from 2.42–2.62 Å. In the third Co site, Co is bonded in a single-bond geometry to five Co and one N atom. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. The Co–N bond length is 1.83 Å. In the fourth Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with eight CoNd3Co9 cuboctahedra, corners with four equivalent NNd2Co4 octahedra, edges with three CoNd2Co10 cuboctahedra, edges with two equivalent NNd2Co4 octahedra, and faces with nine CoNd3Co9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are two shorter (2.38 Å) and two longer (2.41 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a single-bond geometry to six Co and one N atom. There are one shorter (2.37 Å) and one longer (2.41 Å) Co–Co bond lengths. The Co–N bond length is 1.88 Å. In the sixth Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with fourteen CoNd3Co9 cuboctahedra, edges with two equivalent CoNd3Co9 cuboctahedra, faces with ten CoNd3Co9 cuboctahedra, and faces with four equivalent NNd2Co4 octahedra. In the seventh Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with eight CoNd3Co9 cuboctahedra, corners with two equivalent NNd2Co4 octahedra, edges with four CoNd2Co10 cuboctahedra, faces with eight CoNd3Co9 cuboctahedra, and faces with two equivalent NNd2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. N is bonded to two equivalent Nd and four Co atoms to form NNd2Co4 octahedra that share corners with ten CoNd3Co9 cuboctahedra, corners with two equivalent NNd2Co4 octahedra, edges with two equivalent CoNd2Co10 cuboctahedra, and faces with six CoNd2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1655944
title: Materials Data on TeH3N(OF)2 by Materials Project

description: NH3Te(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NH3Te(OF)2 clusters. N3- is bonded in a bent 120 degrees geometry to two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. Te6+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. There are one shorter (2.00 Å) and one longer (2.11 Å) Te–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1655945
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted edge-sharing SiMg2Si3 square pyramids. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1655947
title: Materials Data on LiMn9CdO10 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: 10.17188/1655948
title: Materials Data on Al3Ni9C by Materials Project

description: Ni9Al3C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni, four equivalent Al, and one C atom. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.61 Å. The Ni–C bond length is 1.86 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.85 Å. In the fourth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with two equivalent CNi6 octahedra, edges with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with eleven NiAl4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655949
title: Materials Data on Li2MnP3O10 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: 10.17188/1655950
title: Materials Data on PrAg2 by Materials Project

description: Ag2Pr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.25–3.41 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.78–3.00 Å.
DOI: 10.17188/1655952
title: Materials Data on Eu3MoO7 by Materials Project

description: Eu3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.86 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.78 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Eu–O bond distances ranging from 2.26–2.67 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu+2.67+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OEu3Mo tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom. In the third O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Eu+2.67+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Eu+2.67+ and one Mo6+ atom.
DOI: 10.17188/1655953
title: Materials Data on Mn6BP by Materials Project

description: Mn6BP crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent B and two equivalent P atoms. Both Mn–B bond lengths are 2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent B and two equivalent P atoms. There are one shorter (2.20 Å) and one longer (2.22 Å) Mn–B bond lengths. There are one shorter (2.22 Å) and one longer (2.26 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 3-coordinate geometry to two equivalent B and one P atom. There are one shorter (2.14 Å) and one longer (2.34 Å) Mn–B bond lengths. The Mn–P bond length is 2.27 Å. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent P atoms. The Mn–B bond length is 2.21 Å. There are one shorter (2.23 Å) and one longer (2.32 Å) Mn–P bond lengths. In the fifth Mn site, Mn is bonded in a distorted water-like geometry to one B and one P atom. The Mn–B bond length is 2.16 Å. The Mn–P bond length is 2.31 Å. In the sixth Mn site, Mn is bonded in a 2-coordinate geometry to one B and one P atom. The Mn–B bond length is 2.23 Å. The Mn–P bond length is 2.33 Å. B is bonded in a 9-coordinate geometry to nine Mn atoms. P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1655954
title: Materials Data on Na3V3H6O7 by Materials Project

description: Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.95 Å) V–O bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and one V+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H+0.67+ atoms.
DOI: 10.17188/1655955
title: Materials Data on LiFe2(PO4)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: 10.17188/1655957
title: Materials Data on Li3Y(NiO3)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: 10.17188/1655958
title: Materials Data on Rb3Cr by Materials Project

description: (Rb)3Cr crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two chromium molecules and six rubidium molecules.
DOI: 10.17188/1655959
title: Materials Data on Li2Fe3TeO8 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: 10.17188/1655961
title: Materials Data on Mo2O7 by Materials Project

description: Mo2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three equivalent Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1655962
title: Materials Data on Mn6O5F7 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: 10.17188/1655963
title: Materials Data on MgO2 by Materials Project

description: MgO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgO2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six equivalent O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (2.01 Å) and four longer (2.12 Å) Mg–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.
DOI: 10.17188/1655966
title: Materials Data on Ba4Ta10CoO30 by Materials Project

description: Ba4Ta10CoO30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (2.84 Å) Ba–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. 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 3–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.24 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1655967
title: Materials Data on YGaAg by Materials Project

description: YAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Y–Ag bond distances ranging from 3.13–3.32 Å. There are a spread of Y–Ga bond distances ranging from 3.16–3.28 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Y, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.83 Å. There are two shorter (2.64 Å) and one longer (2.94 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Y, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.56 Å.