cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201841
title: Materials Data on K3MoCl6 by Materials Project

description: K3MoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.55 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.71 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.46 Å) and two longer (2.49 Å) Mo–Cl bond lengths. In the second Mo3+ site, Mo3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Mo–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom.
DOI: 10.17188/1201842
title: Materials Data on ReCl5 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: 10.17188/1201843
title: Materials Data on AuCl3 by Materials Project

description: AuCl3 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two trichlorogold molecules. Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.28 Å) and two longer (2.38 Å) Au–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Au3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1201844
title: Materials Data on Te2Br by Materials Project

description: Te2Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Br ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.98 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.89 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.92 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1201845
title: Materials Data on BaU2O7 by Materials Project

description: BaU2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of U–O bond distances ranging from 1.90–2.36 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of U–O bond distances ranging from 1.90–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four U6+ atoms to form corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom.
DOI: 10.17188/1201846
title: Materials Data on PuB by Materials Project

description: BPu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent B3- atoms to form a mixture of corner and edge-sharing PuB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–B bond lengths are 2.58 Å. B3- is bonded to six equivalent Pu3+ atoms to form a mixture of corner and edge-sharing BPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201859
title: Materials Data on ThI2 by Materials Project

description: ThI2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four ThI2 sheets oriented in the (0, 0, 1) direction. Th is bonded in a 6-coordinate geometry to six equivalent I atoms. All Th–I bond lengths are 3.22 Å. I is bonded in a 3-coordinate geometry to three equivalent Th atoms.
DOI: 10.17188/1201860
title: Materials Data on LiAlH4 by Materials Project

description: LiAlH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five H1- atoms to form LiH5 trigonal bipyramids that share corners with five equivalent AlH4 tetrahedra and an edgeedge with one LiH5 trigonal bipyramid. There are a spread of Li–H bond distances ranging from 1.87–2.01 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with five equivalent LiH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.62–1.64 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom.
DOI: 10.17188/1201861
title: Materials Data on Te2I by Materials Project

description: TeITe crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TeITe ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a rectangular see-saw-like geometry to two equivalent Te and two equivalent I atoms. Both Te–Te bond lengths are 2.92 Å. Both Te–I bond lengths are 3.09 Å. In the second Te site, Te is bonded in a distorted trigonal non-coplanar geometry to three Te atoms. The Te–Te bond length is 2.96 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.90 Å. In the fourth Te site, Te is bonded in a square co-planar geometry to two equivalent Te and two equivalent I atoms. Both Te–I bond lengths are 3.14 Å. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Te atoms. In the second I site, I is bonded in an L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1201862
title: Materials Data on Zn2(PS3)3 by Materials Project

description: Zn2(PS3)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2(PS3)3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.44 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P+4.67+ site, P+4.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.08 Å) P–S bond lengths. In the third P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Zn2+ and one P+4.67+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one P+4.67+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom.
DOI: 10.17188/1201863
title: Materials Data on Ca2B6O11 by Materials Project

description: Ca2B6O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.61 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1201864
title: Materials Data on Li5B4 by Materials Project

description: Li5B4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to five B atoms. There are a spread of Li–B bond distances ranging from 2.38–2.52 Å. In the second Li site, Li is bonded in a single-bond geometry to one B atom. The Li–B bond length is 2.16 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent B atoms. There are three shorter (2.40 Å) and three longer (2.56 Å) Li–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Li and one B atom to form a mixture of distorted edge, face, and corner-sharing BLi6B pentagonal bipyramids. The B–B bond length is 1.62 Å. In the second B site, B is bonded in a 8-coordinate geometry to four Li and three equivalent B atoms.
DOI: 10.17188/1201865
title: Materials Data on PuPt4 by Materials Project

description: PuPt4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu4+ is bonded in a 6-coordinate geometry to fourteen Pt1- atoms. There are a spread of Pu–Pt bond distances ranging from 2.90–3.33 Å. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 3-coordinate geometry to three equivalent Pu4+ and five Pt1- atoms. There are four shorter (2.68 Å) and one longer (2.69 Å) Pt–Pt bond lengths. In the second Pt1- site, Pt1- is bonded in a q6 geometry to four equivalent Pu4+ and six Pt1- atoms. Both Pt–Pt bond lengths are 2.70 Å.
DOI: 10.17188/1201866
title: Materials Data on Ba(FeS2)2 by Materials Project

description: BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.14 Å. S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1201867
title: Materials Data on U2Cl5O2 by Materials Project

description: U2O2Cl5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U+4.50+ is bonded to two equivalent O2- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing UCl5O2 pentagonal bipyramids. Both U–O bond lengths are 2.07 Å. There are two shorter (2.74 Å) and three longer (2.77 Å) U–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent U+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U+4.50+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent U+4.50+ atoms.
DOI: 10.17188/1201868
title: Materials Data on CsI2Br by Materials Project

description: CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.
DOI: 10.17188/1201869
title: Materials Data on TiPCl9 by Materials Project

description: TiCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one TiCl5 cluster. In the TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.28–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1201870
title: Materials Data on IrCl3 by Materials Project

description: IrCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrCl3 sheet oriented in the (0, 0, 1) direction. Ir3+ is bonded to six Cl1- atoms to form edge-sharing IrCl6 octahedra. All Ir–Cl bond lengths are 2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms.
DOI: 10.17188/1201871
title: Materials Data on Mg2Ga5 by Materials Project

description: Mg2Ga5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.88–3.00 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Mg and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.69 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Mg and five Ga atoms. The Ga–Ga bond length is 3.03 Å.
DOI: 10.17188/1201872
title: Materials Data on HS3N by Materials Project

description: NHS3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four 1003-76-5 molecules. N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.70 Å) N–S bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1201873
title: Materials Data on TiGa by Materials Project

description: TiGa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Ga atoms to form TiTi4Ga8 cuboctahedra that share corners with twelve equivalent TiTi4Ga8 cuboctahedra, edges with eight equivalent TiTi4Ga8 cuboctahedra, edges with sixteen equivalent GaTi8Ga4 cuboctahedra, faces with eight equivalent GaTi8Ga4 cuboctahedra, and faces with ten equivalent TiTi4Ga8 cuboctahedra. All Ti–Ti bond lengths are 2.82 Å. All Ti–Ga bond lengths are 2.81 Å. Ga is bonded to eight equivalent Ti and four equivalent Ga atoms to form GaTi8Ga4 cuboctahedra that share corners with twelve equivalent GaTi8Ga4 cuboctahedra, edges with eight equivalent GaTi8Ga4 cuboctahedra, edges with sixteen equivalent TiTi4Ga8 cuboctahedra, faces with eight equivalent TiTi4Ga8 cuboctahedra, and faces with ten equivalent GaTi8Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å.
DOI: 10.17188/1201874
title: Materials Data on Rb4In2S5 by Materials Project

description: Rb4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.86 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.56 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.
DOI: 10.17188/1201875
title: Materials Data on Nb2P5 by Materials Project

description: Nb2P5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight P+1.40- atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.67 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight P+1.40- atoms. There are a spread of Nb–P bond distances ranging from 2.54–2.70 Å. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 5-coordinate geometry to five Nb+3.50+ atoms. In the second P+1.40- site, P+1.40- is bonded in a 5-coordinate geometry to five Nb+3.50+ atoms. In the third P+1.40- site, P+1.40- is bonded to one Nb+3.50+ and three P+1.40- atoms to form distorted corner-sharing PNbP3 tetrahedra. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the fourth P+1.40- site, P+1.40- is bonded to two equivalent Nb+3.50+ and two P+1.40- atoms to form distorted corner-sharing PNb2P2 tetrahedra. The P–P bond length is 2.22 Å. In the fifth P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to three equivalent Nb+3.50+ and three P+1.40- atoms. Both P–P bond lengths are 2.64 Å.