cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288489
title: Materials Data on BaNiS2 by Materials Project

description: BaNiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to nine S2- atoms to form distorted BaS9 square pyramids that share corners with four equivalent BaS9 square pyramids, corners with five equivalent NiS5 trigonal bipyramids, edges with eight equivalent BaS9 square pyramids, faces with four equivalent BaS9 square pyramids, and faces with five equivalent NiS5 trigonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.15–3.50 Å. Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with five equivalent BaS9 square pyramids, corners with four equivalent NiS5 trigonal bipyramids, edges with four equivalent NiS5 trigonal bipyramids, and faces with five equivalent BaS9 square pyramids. There are one shorter (2.31 Å) and four longer (2.34 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to five equivalent Ba2+ and one Ni2+ atom to form a mixture of edge and corner-sharing SBa5Ni octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1288490
title: Materials Data on BaO by Materials Project

description: BaO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 trigonal pyramids. All Ba–O bond lengths are 2.61 Å. O2- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 trigonal pyramids.
DOI: 10.17188/1288491
title: Materials Data on CsUF6 by Materials Project

description: CsUF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent UF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent UF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (3.19 Å) and six longer (3.50 Å) Cs–F bond lengths. U5+ is bonded to six equivalent F1- atoms to form UF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All U–F bond lengths are 2.09 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U5+ atom.
DOI: 10.17188/1288492
title: Materials Data on SmN by Materials Project

description: SmN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing SmN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–N bond lengths are 2.54 Å. N3- is bonded to six equivalent Sm3+ atoms to form a mixture of edge and corner-sharing NSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288493
title: Materials Data on LaBO3 by Materials Project

description: LaBO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one B3+ atom.
DOI: 10.17188/1288494
title: Materials Data on CaSb2 by Materials Project

description: CaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ca–Sb bond distances ranging from 3.27–3.78 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb1- atoms. There are two shorter (3.00 Å) and two longer (3.41 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to six equivalent Ca2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.01 Å.
DOI: 10.17188/1288495
title: Materials Data on K2Ag4S3 by Materials Project

description: K2Ag4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.35–3.39 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.17–3.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.71 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.73 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.75 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms.
DOI: 10.17188/1288496
title: Materials Data on ThZn2 by Materials Project

description: ThZn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Zn atoms to form a mixture of edge and face-sharing ThZn12 cuboctahedra. All Th–Zn bond lengths are 3.19 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å.
DOI: 10.17188/1288497
title: Materials Data on ThSi2 by Materials Project

description: ThSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ThSi12 cuboctahedra. All Th–Si bond lengths are 3.16 Å. Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.38 Å.
DOI: 10.17188/1288498
title: Materials Data on Ti5Te4 by Materials Project

description: Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TiTi2Te5 square pyramids, edges with eight equivalent TiTi2Te5 square pyramids, and faces with two equivalent TiTi8Te4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Te bond lengths are 2.92 Å. In the second Ti site, Ti is bonded to two equivalent Ti and five equivalent Te atoms to form distorted TiTi2Te5 square pyramids that share a cornercorner with one TiTi8Te4 cuboctahedra, corners with six equivalent TiTi2Te5 square pyramids, edges with two equivalent TiTi8Te4 cuboctahedra, edges with seven equivalent TiTi2Te5 square pyramids, and faces with four equivalent TiTi2Te5 square pyramids. There are four shorter (2.79 Å) and one longer (2.80 Å) Ti–Te bond lengths. Te is bonded in a 6-coordinate geometry to six Ti atoms.
DOI: 10.17188/1288515
title: Materials Data on Tl2Sn2S5 by Materials Project

description: Tl2Sn2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.99 Å. Sn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing STl3Sn2 square pyramids.
DOI: 10.17188/1288516
title: Materials Data on Nb by Materials Project

description: Nb is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Nb atoms. All Nb–Nb bond lengths are 2.88 Å.
DOI: 10.17188/1288517
title: Materials Data on Na4SiO4 by Materials Project

description: Na4SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, edges with three equivalent NaO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent SiO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four equivalent SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four equivalent NaO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Si4+ atom to form distorted edge-sharing ONa5Si octahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom.
DOI: 10.17188/1288518
title: Materials Data on K2Sn2O3 by Materials Project

description: K2Sn2O3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.07 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.99 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.07 Å. O2- is bonded to four K1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and face-sharing OK4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1288519
title: Materials Data on K2P2Pd by Materials Project

description: K2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.30 Å) and four longer (3.49 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.39 Å) and four longer (3.69 Å) K–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.
DOI: 10.17188/1288520
title: Materials Data on Cr5Si3 by Materials Project

description: Cr5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.40+ and four equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.29 Å. All Cr–Si bond lengths are 2.43 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.62 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Cr+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.29 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Cr+2.40+ atoms.
DOI: 10.17188/1288521
title: Materials Data on Sr3Li2 by Materials Project

description: Li2Sr3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to two equivalent Li and eight Sr atoms. There are one shorter (3.10 Å) and one longer (3.18 Å) Li–Li bond lengths. There are a spread of Li–Sr bond distances ranging from 3.63–3.96 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Li and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.30 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Li and ten Sr atoms. There are four shorter (4.10 Å) and two longer (4.37 Å) Sr–Sr bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Li and four equivalent Sr atoms.
DOI: 10.17188/1288522
title: Materials Data on V2NiP2H6O13 by Materials Project

description: V2NiP2H4O13H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one V2NiP2H4O13 framework. In the V2NiP2H4O13 framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the second V4+ site, V4+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The V–H bond length is 2.07 Å. There are a spread of V–O bond distances ranging from 2.04–2.15 Å. Ni2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to one V4+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+, one Ni2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.45 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one H1+ atom.
DOI: 10.17188/1288523
title: Materials Data on Mn15Si26 by Materials Project

description: Mn15Si26 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are eight inequivalent Mn+2.13+ sites. In the first Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.30–2.54 Å. In the second Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the third Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.57 Å. In the fourth Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.34–2.46 Å. In the fifth Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.59 Å. In the sixth Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the seventh Mn+2.13+ site, Mn+2.13+ is bonded in a 10-coordinate geometry to ten Si+1.23- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.87 Å. In the eighth Mn+2.13+ site, Mn+2.13+ is bonded in a 8-coordinate geometry to eight Si+1.23- atoms. There are four shorter (2.38 Å) and four longer (2.40 Å) Mn–Si bond lengths. There are seven inequivalent Si+1.23- sites. In the first Si+1.23- site, Si+1.23- is bonded in a 4-coordinate geometry to five Mn+2.13+ atoms. In the second Si+1.23- site, Si+1.23- is bonded in a 4-coordinate geometry to five Mn+2.13+ atoms. In the third Si+1.23- site, Si+1.23- is bonded in a 5-coordinate geometry to five Mn+2.13+ atoms. In the fourth Si+1.23- site, Si+1.23- is bonded in a 4-coordinate geometry to four Mn+2.13+ atoms. In the fifth Si+1.23- site, Si+1.23- is bonded in a 5-coordinate geometry to five Mn+2.13+ atoms. In the sixth Si+1.23- site, Si+1.23- is bonded in a 4-coordinate geometry to four Mn+2.13+ atoms. In the seventh Si+1.23- site, Si+1.23- is bonded in a 5-coordinate geometry to five Mn+2.13+ atoms.
DOI: 10.17188/1288524
title: Materials Data on Th2SbN2 by Materials Project

description: Th2SbN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent N3- atoms. All Th–Sb bond lengths are 3.68 Å. All Th–N bond lengths are 2.34 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Th4+ atoms. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra.
DOI: 10.17188/1288525
title: Materials Data on Th2TeN2 by Materials Project

description: Th2N2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Te2- atoms. All Th–N bond lengths are 2.35 Å. All Th–Te bond lengths are 3.61 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Th4+ atoms.
DOI: 10.17188/1288526
title: Materials Data on Be2P2O7 by Materials Project

description: Be2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form BeO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent BeO5 trigonal bipyramids. There are a spread of Be–O bond distances ranging from 1.63–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five equivalent BeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1288527
title: Materials Data on AlTeO4 by Materials Project

description: AlTeO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent AlO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Al and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Te atom.