cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685169
title: Materials Data on Na2Zn3GeAs4 by Materials Project

description: Na2Zn3GeAs4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six As3- atoms to form NaAs6 octahedra that share corners with five equivalent GeAs4 tetrahedra, corners with seven ZnAs4 tetrahedra, edges with six NaAs6 octahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five ZnAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.95–3.19 Å. In the second Na1+ site, Na1+ is bonded to six As3- atoms to form NaAs6 octahedra that share a cornercorner with one GeAs4 tetrahedra, corners with eleven ZnAs4 tetrahedra, edges with six NaAs6 octahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four ZnAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 3.04–3.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six NaAs6 octahedra, corners with two equivalent ZnAs4 tetrahedra, corners with four equivalent GeAs4 tetrahedra, edges with three NaAs6 octahedra, and edges with three ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are two shorter (2.54 Å) and two longer (2.63 Å) Zn–As bond lengths. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form distorted ZnAs4 tetrahedra that share corners with six NaAs6 octahedra, corners with six ZnAs4 tetrahedra, edges with three NaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of Zn–As bond distances ranging from 2.42–2.93 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six NaAs6 octahedra, corners with six ZnAs4 tetrahedra, edges with three NaAs6 octahedra, an edgeedge with one GeAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Zn–As bond distances ranging from 2.45–2.85 Å. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with six NaAs6 octahedra, corners with two equivalent GeAs4 tetrahedra, corners with four equivalent ZnAs4 tetrahedra, edges with three NaAs6 octahedra, and edges with three ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of Ge–As bond distances ranging from 2.50–2.58 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three Na1+ and four Zn2+ atoms to form distorted edge-sharing AsNa3Zn4 pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Na1+, three Zn2+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Na1+, three Zn2+, and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to three Na1+, two Zn2+, and two equivalent Ge4+ atoms.
DOI: 10.17188/1685171
title: Materials Data on Ho(GaFe)6 by Materials Project

description: HoFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.34 Å) Ho–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Ho–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, six Fe, and four equivalent Ga atoms to form distorted FeHo2Ga4Fe6 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with four equivalent FeHo2Ga6Fe4 cuboctahedra, edges with four equivalent GaHo2Ga6Fe4 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with ten FeHo2Ga4Fe6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with two equivalent GaHo2Ga6Fe4 cuboctahedra, edges with five FeHo2Ga4Fe6 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with eleven FeHo2Ga4Fe6 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.58–2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho, four equivalent Fe, and six Ga atoms to form GaHo2Ga6Fe4 cuboctahedra that share corners with six equivalent GaHo2Ga6Fe4 cuboctahedra, corners with twelve FeHo2Ga4Fe6 cuboctahedra, edges with eight FeHo2Ga4Fe6 cuboctahedra, faces with two equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with twelve FeHo2Ga4Fe6 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1685172
title: Materials Data on Sm2ZrCo16 by Materials Project

description: Sm2Co16Zr1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Sm–Zr bond length is 3.10 Å. There are a spread of Sm–Co bond distances ranging from 2.70–3.26 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.95–3.25 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.40–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.55–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with fourteen CoSm2Zr2Co8 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the fourth Co site, Co is bonded to two equivalent Sm, two equivalent Zr, and eight Co atoms to form distorted CoSm2Zr2Co8 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the sixth Co site, Co is bonded to three Sm, one Zr, and eight Co atoms to form distorted CoSm3ZrCo8 cuboctahedra that share corners with fifteen CoSm2Co10 cuboctahedra, edges with eight CoSm2Co10 cuboctahedra, and faces with ten CoSm2Zr2Co8 cuboctahedra. Both Co–Co bond lengths are 2.39 Å.
DOI: 10.17188/1685173
title: Materials Data on Re6Se8O7F6 by Materials Project

description: (Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1- atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1685174
title: Materials Data on Na2SmCuCl6 by Materials Project

description: (Na)2SmCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight natrium molecules and one SmCuCl6 framework. In the SmCuCl6 framework, Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.68 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent SmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Sm3+ and one Cu1+ atom.
DOI: 10.17188/1685175
title: Materials Data on Li2Pd(N2O5)2 by Materials Project

description: Li2N3O8PdNO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four nitrous acid molecules; four palladium on carbon molecules; and two Li2N3O8 ribbons oriented in the (1, 0, 0) direction. In each Li2N3O8 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) N–O bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one N4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.
DOI: 10.17188/1685176
title: Materials Data on BiC3S3(NO)9 by Materials Project

description: (CN2S)2CBiN5SO9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfanylcyanamide molecules and four CBiN5SO9 clusters. In each CBiN5SO9 cluster, C4+ is bonded in a linear geometry to two N1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. Bi3+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Bi–S bond length is 3.30 Å. There are a spread of Bi–O bond distances ranging from 2.20–2.61 Å. There are five inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the third N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.43 Å. In the fourth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the fifth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. S2- is bonded in a single-bond geometry to one Bi3+ and one N1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Bi3+ and one N1+ atom.
DOI: 10.17188/1685177
title: Materials Data on Nb2FeSe4 by Materials Project

description: Nb2FeSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent FeSe6 octahedra. All Nb–Se bond lengths are 2.65 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.77 Å) Nb–Se bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.61 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Fe–Se bond lengths are 2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms.
DOI: 10.17188/1685178
title: Materials Data on KFe(SO6)2 by Materials Project

description: KFe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.34 Å. Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one S atom. In the second O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent K atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom.
DOI: 10.17188/1685179
title: Materials Data on Ba4LiGa5Se12 by Materials Project

description: Ba4LiGa5Se12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form distorted LiSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with two equivalent GaSe4 tetrahedra. All Li–Se bond lengths are 2.55 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.83 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one LiSe4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.38–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with two equivalent LiSe4 tetrahedra. All Ga–Se bond lengths are 2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ga trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1685180
title: Materials Data on Co2I7(N2O)3 by Materials Project

description: Co2I7(N2O)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Co2I7(N2O)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a 6-coordinate geometry to three N1+ and three O2- atoms. There is one shorter (1.76 Å) and two longer (1.80 Å) Co–N bond length. There are one shorter (1.96 Å) and two longer (2.22 Å) Co–O bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded in a single-bond geometry to one O2- atom. The Co–O bond length is 1.74 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 1.98 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 2.00 Å. In the third N1+ site, N1+ is bonded in a distorted L-shaped geometry to two I1- atoms. There are one shorter (2.11 Å) and one longer (2.14 Å) N–I bond lengths. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.50+ and two I1- atoms. There are one shorter (1.86 Å) and one longer (3.80 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co+3.50+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent N1+ and three I1- atoms. There are two shorter (3.28 Å) and one longer (3.62 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent O2- and four I1- atoms. There are one shorter (3.49 Å) and three longer (3.79 Å) I–I bond lengths. In the third I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent O2- and six I1- atoms. Both I–I bond lengths are 3.88 Å. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N1+ and one I1- atom. The I–I bond length is 3.37 Å. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to five I1- atoms. The I–I bond length is 4.02 Å. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three N1+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one N1+ and three I1- atoms.
DOI: 10.17188/1685181
title: Materials Data on Li3VO12 by Materials Project

description: Li3VO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li site, Li is bonded in a tetrahedral geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.47 Å. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.67–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Li and one V atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one V, and one O atom. The O–O bond length is 1.41 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Li, one V, and one O atom. The O–O bond length is 1.32 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one O atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.37 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms.