cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746576
title: Materials Data on Ba4CaCu2CO9 by Materials Project

description: Ba4CaCu2O6CO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, edges with two equivalent BaO8 hexagonal bipyramids, faces with three equivalent BaO8 hexagonal bipyramids, and faces with two equivalent CaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.09 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share faces with eight equivalent BaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1746578
title: Materials Data on LiFeF3 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: 10.17188/1746579
title: Materials Data on CaRh2Pb by Materials Project

description: CaRh2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaRh2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Rh atoms. Both Ca–Rh bond lengths are 2.49 Å. Rh is bonded in a distorted linear geometry to one Ca and one Pb atom. The Rh–Pb bond length is 2.54 Å. Pb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1746580
title: Materials Data on Mg2FeO4 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: 10.17188/1746581
title: Materials Data on Rb2Mo(OF2)2 by Materials Project

description: Rb2MoO2F4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.10 Å) and two longer (3.46 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.88–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.09 Å) and two longer (3.16 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.93–3.24 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.76 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.08 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1746582
title: Materials Data on Tb6Fe23 by Materials Project

description: Tb6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.91–3.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Tb and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded to four equivalent Tb and eight Fe atoms to form a mixture of corner and face-sharing FeTb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Tb and ten Fe atoms. All Fe–Fe bond lengths are 2.94 Å.
DOI: 10.17188/1746583
title: Materials Data on LiB11 by Materials Project

description: LiB11 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine B atoms. There are three shorter (2.42 Å) and six longer (2.44 Å) Li–B bond lengths. There are eleven inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.87 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.78 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.84 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is one shorter (1.84 Å) and two longer (1.87 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.99 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. In the eleventh B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å.
DOI: 10.17188/1746584
title: Materials Data on NbVN2 by Materials Project

description: NbVN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent VN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–N bond lengths are 2.21 Å. V4+ is bonded to six equivalent N3- atoms to form VN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–N bond lengths are 2.09 Å. N3- is bonded to three equivalent Nb2+ and three equivalent V4+ atoms to form a mixture of edge and corner-sharing NNb3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746585
title: Materials Data on K3ScV2O8 by Materials Project

description: K3ScV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.10 Å) and six longer (3.40 Å) K–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bond lengths are 2.13 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sc3+, and one V5+ atom.
DOI: 10.17188/1746586
title: Materials Data on Ca2(TlPb)3 by Materials Project

description: Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six Tl and six Pb atoms to form CaTl6Pb6 cuboctahedra that share corners with twelve equivalent CaTl6Pb6 cuboctahedra, edges with twelve TlCa4Tl4Pb4 cuboctahedra, faces with six equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Tl4Pb4 cuboctahedra. There are a spread of Ca–Tl bond distances ranging from 3.47–3.49 Å. There are four shorter (3.47 Å) and two longer (3.49 Å) Ca–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent TlCa4Tl4Pb4 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Pb8 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with eight TlCa4Tl4Pb4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–Pb bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Ca and eight Pb atoms to form TlCa4Pb8 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Tl4Pb4 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Pb8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with ten TlCa4Tl4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and six Tl atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Tl atoms.
DOI: 10.17188/1746587
title: Materials Data on Li2V4OF12 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: 10.17188/1746588
title: Materials Data on CsW3Cl7 by Materials Project

description: CsW3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.70 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.74–4.17 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.44–2.54 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.45–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1746589
title: Materials Data on MnP2O7 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: 10.17188/1746590
title: Materials Data on FePO4 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: 10.17188/1746592
title: Materials Data on Ca(NO4)2 by Materials Project

description: Ca(NO3)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Ca(NO3)2 sheets oriented in the (0, 0, 1) direction. In each Ca(NO3)2 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.61 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one N atom. In the second O site, O is bonded in an L-shaped geometry to one Ca and one N atom. In the third O site, O is bonded in a water-like geometry to one Ca and one N atom.
DOI: 10.17188/1746593
title: Materials Data on YI3O11 by Materials Project

description: YO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one YO11I3 sheet oriented in the (0, 1, 0) direction. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.43 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Y atom. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.77 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.
DOI: 10.17188/1746595
title: Materials Data on CeHoMg2 by Materials Project

description: Mg2HoCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Ce atoms. All Mg–Ho bond lengths are 3.31 Å. All Mg–Ce bond lengths are 3.31 Å. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1746596
title: Materials Data on U2I2N by Materials Project

description: U2NI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2NI2 cluster. U is bonded in a distorted linear geometry to one N and one I atom. The U–N bond length is 1.99 Å. The U–I bond length is 2.88 Å. N is bonded in a linear geometry to two equivalent U atoms. I is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1746597
title: Materials Data on TiAu by Materials Project

description: TiAu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Ti–Au bond lengths are 2.86 Å. Au is bonded in a 12-coordinate geometry to six equivalent Ti atoms.
DOI: 10.17188/1746598
title: Materials Data on LiTl3 by Materials Project

description: LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tl atoms to form LiTl12 cuboctahedra that share corners with four equivalent LiTl12 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with eight equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.44 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Li and eight Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with eight equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with ten equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.44 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Tl atoms.
DOI: 10.17188/1746599
title: Materials Data on V3O2F5 by Materials Project

description: V3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing VO2F4 octahedra. Both V–O bond lengths are 1.94 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.99–2.14 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms.
DOI: 10.17188/1746600
title: Materials Data on Hf2ZnOs by Materials Project

description: Hf2OsZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Zn atom. The Hf–Os bond length is 2.27 Å. The Hf–Zn bond length is 2.91 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1746601
title: Materials Data on Li2V(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: 10.17188/1746602
title: Materials Data on Yb4Si7 by Materials Project

description: Yb4Si7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Yb–Si bond distances ranging from 3.02–3.64 Å. In the second Yb3+ site, Yb3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Yb–Si bond distances ranging from 2.97–3.29 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to four Yb3+ and four Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.74 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Yb3+ and two Si+1.71- atoms. The Si–Si bond length is 2.47 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Yb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.62 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Yb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.54 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to four Yb3+ and four Si+1.71- atoms. The Si–Si bond length is 2.37 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Yb3+ and two Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Yb3+ and two Si+1.71- atoms.