cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665078
title: Materials Data on Sr5Co3F19 by Materials Project

description: Sr5Co3F19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.52 Å) and four longer (2.76 Å) Sr–F bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.87–1.97 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–F bond distances ranging from 1.83–1.93 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom.
DOI: 10.17188/1665079
title: Materials Data on YbGdZn2 by Materials Project

description: YbGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.13 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.
DOI: 10.17188/1665080
title: Materials Data on CuReO4 by Materials Project

description: CuReO4 is Keatite-derived structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four equivalent CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.
DOI: 10.17188/1665081
title: Materials Data on LiY3 by Materials Project

description: LiY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Li–Y bond lengths are 3.38 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Y atoms. All Y–Y bond lengths are 3.38 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1665083
title: Materials Data on Ti2FeMo by Materials Project

description: Ti2MoFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoFe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Fe atom. The Ti–Mo bond length is 2.26 Å. The Ti–Fe bond length is 2.18 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Fe is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1665084
title: Materials Data on CaTaAlO5 by Materials Project

description: CaAlTaO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Al3+ atom.
DOI: 10.17188/1665085
title: Materials Data on RbMg6B by Materials Project

description: RbMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. Both Rb–Rb bond lengths are 3.42 Å. There are a spread of Rb–Mg bond distances ranging from 3.41–4.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Rb, three Mg, and two equivalent B atoms. There are two shorter (3.21 Å) and one longer (3.56 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.36 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted edge, corner, and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.42 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Rb, three Mg, and one B atom. The Mg–Mg bond length is 3.41 Å. The Mg–B bond length is 2.42 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of edge, corner, and face-sharing MgRb2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.42 Å. B is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1665086
title: Materials Data on Cs2CeO3 by Materials Project

description: Cs2CeO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.50 Å. Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.21 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom.
DOI: 10.17188/1665087
title: Materials Data on Co3Te by Materials Project

description: Co3Te is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Te atoms to form CoCo8Te4 cuboctahedra that share corners with twelve equivalent CoCo8Te4 cuboctahedra, edges with eight equivalent TeCo12 cuboctahedra, edges with sixteen CoCo8Te4 cuboctahedra, faces with four equivalent TeCo12 cuboctahedra, and faces with fourteen CoCo8Te4 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.65 Å) Co–Co bond lengths. All Co–Te bond lengths are 2.62 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Te atoms to form CoCo8Te4 cuboctahedra that share corners with four equivalent CoCo8Te4 cuboctahedra, corners with eight equivalent TeCo12 cuboctahedra, edges with twenty-four CoCo8Te4 cuboctahedra, faces with six equivalent TeCo12 cuboctahedra, and faces with twelve CoCo8Te4 cuboctahedra. All Co–Te bond lengths are 2.65 Å. Te is bonded to twelve Co atoms to form TeCo12 cuboctahedra that share corners with four equivalent TeCo12 cuboctahedra, corners with eight equivalent CoCo8Te4 cuboctahedra, edges with eight equivalent TeCo12 cuboctahedra, edges with sixteen equivalent CoCo8Te4 cuboctahedra, faces with four equivalent TeCo12 cuboctahedra, and faces with fourteen CoCo8Te4 cuboctahedra.
DOI: 10.17188/1665088
title: Materials Data on EuSiAg by Materials Project

description: EuAgSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing EuSi6 pentagonal pyramids. There are four shorter (3.33 Å) and two longer (3.34 Å) Eu–Si bond lengths. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ag–Si bond lengths are 2.54 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Eu3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1665089
title: Materials Data on Na3B by Materials Project

description: Na3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NaB4 tetrahedra. All Na–B bond lengths are 3.10 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Na–B bond lengths are 3.22 Å. B3- is bonded to twelve Na1+ atoms to form a mixture of distorted face, edge, and corner-sharing BNa12 cuboctahedra.
DOI: 10.17188/1665090
title: Materials Data on CeGaPd by Materials Project

description: CePdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.20 Å. There are a spread of Ce–Ga bond distances ranging from 3.15–3.28 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.64–2.81 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pd atoms.
DOI: 10.17188/1665091
title: Materials Data on V2OF5 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: 10.17188/1665092
title: Materials Data on Li3VP2HO8 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: 10.17188/1665093
title: Materials Data on MnSnO3 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: 10.17188/1665094
title: Materials Data on CoNiTe2 by Materials Project

description: CoNiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Te2- atoms to form CoTe6 octahedra that share corners with twelve equivalent NiTe6 octahedra, edges with six equivalent CoTe6 octahedra, and faces with two equivalent NiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Te bond lengths are 2.61 Å. Ni2+ is bonded to six equivalent Te2- atoms to form NiTe6 octahedra that share corners with twelve equivalent CoTe6 octahedra, edges with six equivalent NiTe6 octahedra, and faces with two equivalent CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Te bond lengths are 2.66 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Co2+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1665095
title: Materials Data on SiNiW by Materials Project

description: NiWSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.70–2.85 Å. In the second W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.68–2.79 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.26 Å. In the second Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.25 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+, two equivalent Ni2+, and four Si4- atoms to form a mixture of edge, corner, and face-sharing SiSi4Ni2W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.54 Å. In the second Si4- site, Si4- is bonded to six W2+, four Ni2+, and two equivalent Si4- atoms to form distorted SiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi4Ni2W6 cuboctahedra, edges with six equivalent SiSi2Ni4W6 cuboctahedra, and faces with eight SiSi4Ni2W6 cuboctahedra.
DOI: 10.17188/1665096
title: Materials Data on CrPt4 by Materials Project

description: CrPt4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.50- atoms. All Cr–Pt bond lengths are 2.61 Å. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt+0.50- atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form a mixture of corner, edge, and face-sharing PtPt12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.86 Å) Pt–Pt bond lengths.
DOI: 10.17188/1665097
title: Materials Data on ZrN2O9 by Materials Project

description: (Zr(NO3)2(O2))2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four water molecules and one Zr(NO3)2(O2) ribbon oriented in the (-1, 0, 1) direction. In the Zr(NO3)2(O2) ribbon, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight O atoms to form edge-sharing ZrO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.35 Å. In the second Zr site, Zr is bonded to eight O atoms to form distorted edge-sharing ZrO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.37 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.20–1.33 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Zr and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Zr and one O atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the fifth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the sixth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the ninth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Zr and one N atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Zr and one N atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1665098
title: Materials Data on Cs2LiSbBr6 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: 10.17188/1665099
title: Materials Data on Li2MnV4NiO12 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: 10.17188/1665100
title: Materials Data on AlP2H4O8F 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: 10.17188/1665101
title: Materials Data on Fe(BRh2)3 by Materials Project

description: FeRh6B3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–B bond lengths. There are nine inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.23 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.11 Å) and two longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.09 Å) and two longer (2.20 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to three B atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) Rh–B bond lengths. In the seventh Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.13 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.16 Å. In the ninth Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Fe and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Fe and four Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.
DOI: 10.17188/1665102
title: Materials Data on NaEuAsS4 by Materials Project

description: NaEuAsS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.75–3.50 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.92–3.27 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Eu2+, and one As5+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, two equivalent Eu2+, and one As5+ atom to form distorted SNa2Eu2As trigonal bipyramids that share corners with four equivalent SNa2Eu2As trigonal bipyramids, corners with three equivalent SNaEu2As trigonal pyramids, and edges with two equivalent SNaEu2As trigonal pyramids. In the third S2- site, S2- is bonded to one Na1+, two equivalent Eu2+, and one As5+ atom to form distorted SNaEu2As trigonal pyramids that share corners with three equivalent SNa2Eu2As trigonal bipyramids, corners with two equivalent SNaEu2As trigonal pyramids, and edges with two equivalent SNa2Eu2As trigonal bipyramids.
DOI: 10.17188/1665103
title: Materials Data on Lu3(CuSi)4 by Materials Project

description: Lu3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Si4- atoms to form edge-sharing LuSi6 octahedra. There are four shorter (2.87 Å) and two longer (2.92 Å) Lu–Si bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six Si4- atoms. All Lu–Si bond lengths are 2.92 Å. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.42–2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Lu3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Lu3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.