cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262566
title: Materials Data on BaNb4O6 by Materials Project

description: BaNb4O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.93 Å) and four longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Nb–O bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms.
DOI: 10.17188/1262567
title: Materials Data on Fe(NiS2)2 by Materials Project

description: FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.
DOI: 10.17188/1262568
title: Materials Data on Nb4Zn2C by Materials Project

description: Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1262569
title: Materials Data on Ti5Si4 by Materials Project

description: Ti5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six Si4- atoms to form TiSi6 octahedra that share corners with four equivalent TiSi6 octahedra, corners with eight equivalent TiSi7 pentagonal bipyramids, corners with six equivalent TiSi6 pentagonal pyramids, faces with four equivalent TiSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–Si bond distances ranging from 2.57–2.70 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to seven Si4- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with six equivalent TiSi7 pentagonal bipyramids, corners with five equivalent TiSi6 pentagonal pyramids, edges with three equivalent TiSi7 pentagonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with two equivalent TiSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Si bond distances ranging from 2.58–2.88 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with three equivalent TiSi6 octahedra, corners with five equivalent TiSi7 pentagonal bipyramids, corners with four equivalent TiSi6 pentagonal pyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with four equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, and faces with four equivalent TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Ti–Si bond distances ranging from 2.47–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ti+3.20+ and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ti+3.20+ and one Si4- atom.
DOI: 10.17188/1262570
title: Materials Data on Nb3P by Materials Project

description: Nb3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Nb–P bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.66 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to three equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.91 Å. P is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1262571
title: Materials Data on FeS by Materials Project

description: FeS is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeS sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.17 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1262572
title: Materials Data on PuB6 by Materials Project

description: PuB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B1- atoms. All Pu–B bond lengths are 3.02 Å. B1- is bonded in a 1-coordinate geometry to four equivalent Pu6+ and five equivalent B1- atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1262573
title: Materials Data on B8Ru11 by Materials Project

description: Ru11B8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ru+2.18+ sites. In the first Ru+2.18+ site, Ru+2.18+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ru–B bond distances ranging from 2.23–2.76 Å. In the second Ru+2.18+ site, Ru+2.18+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ru–B bond lengths are 2.25 Å. In the third Ru+2.18+ site, Ru+2.18+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.29 Å) and four longer (2.32 Å) Ru–B bond lengths. In the fourth Ru+2.18+ site, Ru+2.18+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.12 Å) and one longer (2.19 Å) Ru–B bond lengths. In the fifth Ru+2.18+ site, Ru+2.18+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ru–B bond distances ranging from 2.21–2.46 Å. In the sixth Ru+2.18+ site, Ru+2.18+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ru–B bond distances ranging from 2.15–2.53 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to seven Ru+2.18+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to six Ru+2.18+ and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the third B3- site, B3- is bonded in a 2-coordinate geometry to eight Ru+2.18+ and one B3- atom. The B–B bond length is 2.01 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six Ru+2.18+ and three B3- atoms.
DOI: 10.17188/1262574
title: Materials Data on CeTe2 by Materials Project

description: CeTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are one shorter (3.26 Å) and eight longer (3.32 Å) Ce–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ce4+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.19 Å. In the second Te2- site, Te2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids.
DOI: 10.17188/1262575
title: Materials Data on Al3(Co10B3)2 by Materials Project

description: Co20Al3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to one Al and three equivalent B atoms to form a mixture of distorted edge and corner-sharing CoAlB3 tetrahedra. The Co–Al bond length is 2.40 Å. All Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to one Al and two equivalent B atoms. The Co–Al bond length is 2.52 Å. Both Co–B bond lengths are 2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. In the second Al site, Al is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1262576
title: Materials Data on Ti3Al2NiC by Materials Project

description: Al2NiTi3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to two equivalent Ni, four equivalent Al, and two equivalent C atoms. Both Ti–Ni bond lengths are 2.94 Å. There are two shorter (2.72 Å) and two longer (2.94 Å) Ti–Al bond lengths. Both Ti–C bond lengths are 2.15 Å. Ni is bonded to six equivalent Ti and six equivalent Al atoms to form distorted NiTi6Al6 cuboctahedra that share edges with six equivalent CTi6 octahedra and faces with six equivalent NiTi6Al6 cuboctahedra. All Ni–Al bond lengths are 2.48 Å. Al is bonded in a 3-coordinate geometry to six equivalent Ti, three equivalent Ni, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CTi6 octahedra and edges with six equivalent NiTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1262577
title: Materials Data on Cr5As3 by Materials Project

description: Cr5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.40–2.67 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Cr–As bond distances ranging from 2.47–2.65 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.44–2.52 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.44–2.72 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.
DOI: 10.17188/1262578
title: Materials Data on TiAsRh by Materials Project

description: TiRhAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent As atoms. There are a spread of Ti–Rh bond distances ranging from 2.93–3.08 Å. There are a spread of Ti–As bond distances ranging from 2.66–2.80 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Ti, two equivalent Rh, and four equivalent As atoms. Both Rh–Rh bond lengths are 2.83 Å. There are a spread of Rh–As bond distances ranging from 2.44–2.56 Å. As is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Rh atoms.
DOI: 10.17188/1262579
title: Materials Data on V5As3 by Materials Project

description: V5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five As atoms. There are a spread of V–As bond distances ranging from 2.49–2.66 Å. In the second V site, V is bonded in a 6-coordinate geometry to six As atoms. There are a spread of V–As bond distances ranging from 2.55–2.68 Å. In the third V site, V is bonded to five As atoms to form distorted edge-sharing VAs5 square pyramids. There are a spread of V–As bond distances ranging from 2.52–2.54 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five As atoms. There are a spread of V–As bond distances ranging from 2.49–2.76 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight V atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine V atoms.
DOI: 10.17188/1262580
title: Materials Data on Lu2CoB6 by Materials Project

description: Lu2CoB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Co and fourteen B atoms. There are a spread of Lu–Co bond distances ranging from 3.02–3.13 Å. There are a spread of Lu–B bond distances ranging from 2.65–2.71 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Co and twelve B atoms. Both Lu–Co bond lengths are 2.79 Å. There are a spread of Lu–B bond distances ranging from 2.52–2.55 Å. Co is bonded in a 12-coordinate geometry to five Lu and ten B atoms. There are a spread of Co–B bond distances ranging from 2.26–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.77–2.03 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Co, and three B atoms. There is two shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. The B–B bond length is 1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms.
DOI: 10.17188/1262581
title: Materials Data on Co21(B3Sb)2 by Materials Project

description: Co(Co10B3Sb)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four cobalt molecules and one Co10B3Sb framework. In the Co10B3Sb framework, there are two inequivalent Co+1.14+ sites. In the first Co+1.14+ site, Co+1.14+ is bonded to three equivalent B3- and one Sb3- atom to form a mixture of corner and edge-sharing CoB3Sb tetrahedra. All Co–B bond lengths are 2.07 Å. The Co–Sb bond length is 2.44 Å. In the second Co+1.14+ site, Co+1.14+ is bonded in a bent 150 degrees geometry to two equivalent B3- atoms. Both Co–B bond lengths are 2.10 Å. B3- is bonded in a 8-coordinate geometry to eight Co+1.14+ atoms. Sb3- is bonded in a distorted tetrahedral geometry to four equivalent Co+1.14+ atoms.
DOI: 10.17188/1262582
title: Materials Data on Lu2FeB6 by Materials Project

description: Lu2FeB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Lu–B bond distances ranging from 2.64–2.71 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Fe and twelve B atoms. Both Lu–Fe bond lengths are 2.79 Å. There are a spread of Lu–B bond distances ranging from 2.51–2.54 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten B atoms. There are a spread of Fe–B bond distances ranging from 2.25–2.32 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.03 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Fe, and three B atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. There is one shorter (1.69 Å) and one longer (1.84 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.76 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms.
DOI: 10.17188/1262583
title: Materials Data on GdMnB4 by Materials Project

description: GdMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.61–2.73 Å. Mn3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.25–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. The B–B bond length is 1.81 Å.
DOI: 10.17188/1262584
title: Materials Data on InPH2O5 by Materials Project

description: InPH2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five equivalent PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.
DOI: 10.17188/1262585
title: Materials Data on Cd2Ru2O7 by Materials Project

description: Ru2Cd2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Ru–O bond lengths are 1.95 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.22 Å) and six longer (2.59 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.
DOI: 10.17188/1262586
title: Materials Data on Sc(FeSi)2 by Materials Project

description: Sc(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.69–3.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.43 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.40–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Sc3+, five Fe+2.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å.
DOI: 10.17188/1262587
title: Materials Data on Dy3CuGeSe7 by Materials Project

description: Dy3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–3.37 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.