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DOE OSTI2020

Materials Data on Ba2Zn7F18 by Materials Project

Ba2Zn7F18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with seven ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, edges with five ZnF6 octahedra, a faceface with one BaF12 cuboctahedra, and faces with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Ba–F bond distances ranging from 2.77–3.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with six ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with four ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zn–F bond distances ranging from 1.99–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.18 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl2P2H5O11 by Materials Project

KAl2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KAl2P2H3O10 framework. In the KAl2P2H3O10 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.84–2.23 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 four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2O5 by Materials Project

CaGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P1 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 2.30–2.90 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 2.30–2.93 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.85–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8O13F3 by Materials Project

Mn8O13F3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.06 Å) and one longer (2.12 Å) Mn–F bond lengths. In the second Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO6 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Mn–O bond distances ranging from 1.86–2.06 Å. The Mn–F bond length is 1.93 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. The Mn–F bond length is 2.20 Å. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. The Mn–F bond length is 2.00 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. The Mn–F bond length is 1.94 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.87–1.96 Å. The Mn–F bond length is 2.04 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Mn–F bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NiF4 by Materials Project

K2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with seventeen FK5Ni octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Ni2+ atoms to form distorted FK4Ni2 octahedra that share corners with fourteen FK5Ni octahedra, edges with two equivalent FK4Ni2 octahedra, and faces with eight FK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaErAgS3 by Materials Project

BaErAgS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent ErS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ba–S bond distances ranging from 3.08–3.28 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.74–2.80 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share a cornercorner with one ErS6 octahedra, a cornercorner with one BaS7 pentagonal bipyramid, corners with five equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ag–S bond distances ranging from 2.58–3.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Er3+, and one Ag1+ atom to form distorted SBa2Er3Ag octahedra that share corners with eight SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Er3+, and one Ag1+ atom to form distorted SBa3Er2Ag octahedra that share corners with nine SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Ag1+ atoms to form SBa4Ag2 octahedra that share corners with sixteen SEr2Ag4 octahedra, edges with two equivalent SBa4Ag2 octahedra, and faces with four SBa2Er3Ag octahedra. The corner-sharing octahedra tilt angles range from 41–57°. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six SBa4Ag2 octahedra and edges with ten SEr2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 5–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O11 by Materials Project

Ti6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.23 Å. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SiO4 by Materials Project

Mg2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with five MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–O bond lengths are 2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with twelve MgO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.24 Å) and four longer (2.26 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are four shorter (2.32 Å) and two longer (2.33 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with six MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.13 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There is one shorter (1.62 Å) and three longer (1.68 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent UO6 octahedra and edges with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rb–O bond distances ranging from 2.83–2.96 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five equivalent UO6 octahedra, corners with six equivalent RbO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of U–O bond distances ranging from 1.89–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl12Si4O27 by Materials Project

CaAl12Si4O27 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent AlO6 octahedra, corners with six equivalent SiO6 octahedra, edges with six equivalent AlO6 octahedra, and faces with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are six shorter (2.58 Å) and six longer (2.94 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Al–O bond distances ranging from 1.85–2.15 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Al–O bond distances ranging from 1.80–1.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent CaO12 cuboctahedra, corners with three equivalent AlO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.74 Å) and three longer (1.88 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, three equivalent Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg2Si4O11 by Materials Project

Li2Mg2Si4O11 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second 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 1.96–2.29 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.46 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two Li1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mg2+, and one Si4+ atom to form distorted OLi2MgSi trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra and edges with two OLiMg2Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted OMg3Si tetrahedra that share corners with five OLi2MgSi trigonal pyramids, an edgeedge with one OMg3Si tetrahedra, and an edgeedge with one OLiMg2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mg2+, and one Si4+ atom to form distorted OLiMg2Si trigonal pyramids that share corners with three equivalent OMg3Si tetrahedra, corners with three equivalent OLiMg2Si trigonal pyramids, and an edgeedge with one OLi2MgSi trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two Mg2+, and one Si4+ atom to form distorted OLiMg2Si trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, corners with three equivalent OLiMg2Si trigonal pyramids, an edgeedge with one OMg3Si tetrahedra, and an edgeedge with one OLi2MgSi trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H2(OF2)2 by Materials Project

Cu3H2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.97 Å) and one longer (2.02 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Cu–O bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AgI3 by Materials Project

K2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with three equivalent KI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven KI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of K–I bond distances ranging from 3.52–3.83 Å. In the second K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with seven KI7 pentagonal bipyramids, edges with seven KI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent KI7 pentagonal bipyramids. There are a spread of K–I bond distances ranging from 3.63–3.78 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent KI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven KI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.91 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 23–57°. In the third I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 52–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.48 Å. Both Zr–O bond lengths are 2.24 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 4–62°. There are a spread of Zr–N bond distances ranging from 2.20–2.26 Å. The Zr–O bond length is 2.19 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.41 Å. Both Zr–O bond lengths are 2.26 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with two ZrN5O octahedra and edges with two equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.07 Å) and two longer (2.19 Å) Zr–N bond lengths. There are one shorter (2.22 Å) and two longer (2.30 Å) Zr–O bond lengths. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ZrN3O3 octahedra and edges with five ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.34 Å. In the sixth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.24 Å. The Zr–O bond length is 2.21 Å. In the seventh Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. There are one shorter (2.14 Å) and one longer (2.16 Å) Zr–O bond lengths. In the eighth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Zr–N bond lengths. There are two shorter (2.23 Å) and one longer (2.47 Å) Zr–O bond lengths. In the ninth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.25 Å. The Zr–O bond length is 2.19 Å. In the tenth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.50 Å. Both Zr–O bond lengths are 2.41 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to four Zr+3.80+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with four equivalent OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the sixth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the eighth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share a cornercorner with one OZr4 tetrahedra, corners with four equivalent NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the ninth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the fourth O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2BO4 by Materials Project

Fe2BO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two 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 (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(CdSb2)6 by Materials Project

Ba11(CdSb2)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.45–3.62 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.68 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.44–3.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent BaSb6 octahedra, edges with three equivalent CdSb4 trigonal pyramids, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.76 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are two shorter (3.55 Å) and four longer (3.63 Å) Ba–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, and edges with four BaSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.16 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form distorted CdSb4 trigonal pyramids that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent BaSb6 octahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.30 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three Sb+2.83- atoms. There are two shorter (2.87 Å) and one longer (3.07 Å) Cd–Sb bond lengths. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Ba2+ and one Cd2+ atom. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Te3 by Materials Project

Nb2Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Nb–Te bond distances ranging from 2.77–3.25 Å. In the second Nb3+ site, Nb3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Nb–Te bond distances ranging from 2.81–2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.

36 MATERIALS SCIENCE↗