cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192390
title: Materials Data on K2Li14Zr3O14 by Materials Project

description: K2Li14Zr3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.01 Å) and two longer (3.10 Å) K–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with seven LiO4 tetrahedra, edges with two ZrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZrO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–38°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three ZrO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Zr4+ atoms to form distorted OLi3Zr2 square pyramids that share corners with two equivalent OLi3Zr2 square pyramids, edges with two equivalent OLi6Zr hexagonal pyramids, and an edgeedge with one OLi3Zr2 square pyramid. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Li1+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded to six Li1+ and one Zr4+ atom to form distorted OLi6Zr hexagonal pyramids that share a cornercorner with one OLi6Zr hexagonal pyramid, an edgeedge with one OLi6Zr hexagonal pyramid, and edges with four equivalent OLi3Zr2 square pyramids.
DOI: 10.17188/1192391
title: Materials Data on CsC10 by Materials Project

description: CsC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to twenty-two C+0.10- atoms. There are a spread of Cs–C bond distances ranging from 3.50–3.83 Å. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.10- atoms. The C–C bond length is 1.45 Å. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ and three C+0.10- atoms. The C–C bond length is 1.43 Å.
DOI: 10.17188/1192392
title: Materials Data on Nb2V4Si5 by Materials Project

description: Nb2V4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nb2+ is bonded to six Si+2.40- atoms to form distorted NbSi6 octahedra that share corners with four equivalent NbSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with two equivalent NbSi6 octahedra, faces with two equivalent NbSi6 octahedra, and faces with four equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–Si bond distances ranging from 2.57–2.66 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to seven Si+2.40- atoms to form VSi7 pentagonal bipyramids that share corners with six equivalent NbSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with four equivalent NbSi6 octahedra, and faces with two equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–Si bond distances ranging from 2.58–2.86 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of V–Si bond distances ranging from 2.35–2.83 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Nb2+, five V2+, and one Si+2.40- atom. The Si–Si bond length is 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nb2+ and five V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight V2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.57 Å.
DOI: 10.17188/1192393
title: Materials Data on Cs4SnO4 by Materials Project

description: Cs4SnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.64 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.30 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Sn–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn4+ atom.
DOI: 10.17188/1192394
title: Materials Data on Hf5Si4 by Materials Project

description: Hf5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.61–2.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom.
DOI: 10.17188/1192395
title: Materials Data on Tl3GeTe3 by Materials Project

description: Tl3GeTe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.88 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–4.24 Å. In the fourth Tl1+ site, Tl1+ is bonded in a distorted square pyramidal geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.38–3.80 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.40–4.25 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.63 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom.
DOI: 10.17188/1192396
title: Materials Data on Zn13Fe by Materials Project

description: FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Zn–Zn bond lengths.
DOI: 10.17188/1192397
title: Materials Data on Rb3TaS4 by Materials Project

description: Rb3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.38–3.75 Å. In the second 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 3.33–3.98 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. All Ta–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Ta5+ atom to form distorted edge-sharing SRb5Ta octahedra. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Rb1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ta5+ atom.
DOI: 10.17188/1192398
title: Materials Data on Cu(PO3)2 by Materials Project

description: Cu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.69 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1192399
title: Materials Data on K2Ni3S4 by Materials Project

description: K2Ni3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. S2- is bonded in a 3-coordinate geometry to four equivalent K1+ and three Ni2+ atoms.
DOI: 10.17188/1192400
title: Materials Data on RbBe3ZnF9 by Materials Project

description: RbBe3ZnF9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Rb–F bond lengths are 2.88 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent ZnF6 octahedra and corners with two equivalent BeF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Zn–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1192401
title: Materials Data on UAl3 by Materials Project

description: UAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Al atoms to form UAl12 cuboctahedra that share corners with twelve equivalent UAl12 cuboctahedra, edges with twenty-four equivalent AlU4Al8 cuboctahedra, faces with six equivalent UAl12 cuboctahedra, and faces with twelve equivalent AlU4Al8 cuboctahedra. All U–Al bond lengths are 3.01 Å. Al is bonded to four equivalent U and eight equivalent Al atoms to form AlU4Al8 cuboctahedra that share corners with twelve equivalent AlU4Al8 cuboctahedra, edges with eight equivalent UAl12 cuboctahedra, edges with sixteen equivalent AlU4Al8 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with fourteen equivalent AlU4Al8 cuboctahedra. All Al–Al bond lengths are 3.01 Å.
DOI: 10.17188/1192402
title: Materials Data on Nb5GaSn2 by Materials Project

description: Nb5Sn2Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Sn atoms. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Sn bond lengths are 2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Ga and four equivalent Sn atoms. Both Nb–Ga bond lengths are 2.78 Å. There are two shorter (2.84 Å) and two longer (3.06 Å) Nb–Sn bond lengths. Ga is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. Sn is bonded in a 10-coordinate geometry to ten Nb atoms.
DOI: 10.17188/1192403
title: Materials Data on KTiP2O7 by Materials Project

description: KTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1192404
title: Materials Data on Sm2Si2O7 by Materials Project

description: Sm2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.89 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.69 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.96 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom.
DOI: 10.17188/1192405
title: Materials Data on Ba(Ni2B)6 by Materials Project

description: Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.