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DOE OSTI2020

Materials Data on Mn9Zn6Si4(SbO14)2 by Materials Project

Mn9Zn6Si4(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.23–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (2.14 Å) and one longer (2.21 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.41 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.28 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.54 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.05 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 three MnO6 octahedra, corners with two MnO5 trigonal bipyramids, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form distorted corner-sharing OMn3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Si4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to two Mn2+ and two Zn2+ atoms to form corner-sharing OMn2Zn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mn2+, one Zn2+, and one Sb5+ atom to form distorted corner-sharing OMn2ZnSb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Mn2+, one Zn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn2ZnSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.44 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with eight ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five ZnO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and corners with five InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with eight ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five ZnO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and corners with five InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with seven ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.05–2.47 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.09–2.14 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are four shorter (2.24 Å) and two longer (2.25 Å) In–O bond lengths. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with seven ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.33 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OZn2In2 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra and edges with three OIn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn4 tetrahedra and corners with two OZn2In2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Zn2+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OZn2In2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the ninth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the tenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the eleventh O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three OIn4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted corner-sharing OZn3In tetrahedra. In the twentieth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra and edges with three OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3PS4 by Materials Project

Li3PS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–3.17 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with three equivalent SLi4P trigonal bipyramids, corners with four equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi4P trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrWN3 by Materials Project

SrWN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N+2.67- atoms. There are a spread of Sr–N bond distances ranging from 2.59–2.78 Å. W6+ is bonded in a 5-coordinate geometry to five N+2.67- atoms. There are a spread of W–N bond distances ranging from 1.80–2.09 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to three equivalent Sr2+ and one W6+ atom to form distorted NSr3W trigonal pyramids that share corners with five equivalent NSr2WN tetrahedra, corners with six NSr3W trigonal pyramids, an edgeedge with one NSr2WN tetrahedra, and edges with three NSr3W trigonal pyramids. In the second N+2.67- site, N+2.67- is bonded to two equivalent Sr2+, one W6+, and one N+2.67- atom to form NSr2WN tetrahedra that share corners with two equivalent NSr2WN tetrahedra, corners with ten NSr3W trigonal pyramids, and an edgeedge with one NSr3W trigonal pyramid. The N–N bond length is 1.41 Å. In the third N+2.67- site, N+2.67- is bonded to one Sr2+ and three equivalent W6+ atoms to form distorted NSrW3 trigonal pyramids that share corners with five equivalent NSr2WN tetrahedra, corners with six NSr3W trigonal pyramids, and edges with three NSr3W trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTcN3 by Materials Project

SrTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.77 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NSr2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+ and three equivalent Tc7+ atoms to form distorted NSrTc3 tetrahedra that share corners with seven NSrTc3 tetrahedra, corners with four equivalent NSr3Tc trigonal pyramids, edges with two equivalent NSrTc3 tetrahedra, and an edgeedge with one NSr3Tc trigonal pyramid. In the second N3- site, N3- is bonded to two equivalent Sr2+, one Tc7+, and one N3- atom to form distorted NSr2TcN tetrahedra that share corners with seven NSrTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NSr3Tc trigonal pyramids, and an edgeedge with one NSr3Tc trigonal pyramid. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded to three equivalent Sr2+ and one Tc7+ atom to form distorted NSr3Tc trigonal pyramids that share corners with nine NSrTc3 tetrahedra, corners with two equivalent NSr3Tc trigonal pyramids, edges with two NSrTc3 tetrahedra, and edges with two equivalent NSr3Tc trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMoN3 by Materials Project

CaMoN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.66 Å. Mo6+ is bonded to five N+2.67- atoms to form distorted MoN5 trigonal bipyramids that share a cornercorner with one NCa2MoN tetrahedra, corners with two equivalent MoN5 trigonal bipyramids, and edges with two equivalent MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.79–2.09 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent Mo6+ atoms to form distorted NCaMo3 tetrahedra that share corners with seven NCaMo3 tetrahedra, corners with four equivalent NCa3Mo trigonal pyramids, edges with two equivalent NCaMo3 tetrahedra, and an edgeedge with one NCa3Mo trigonal pyramid. In the second N+2.67- site, N+2.67- is bonded to three equivalent Ca2+ and one Mo6+ atom to form distorted NCa3Mo trigonal pyramids that share corners with nine NCaMo3 tetrahedra, corners with two equivalent NCa3Mo trigonal pyramids, edges with two NCaMo3 tetrahedra, and edges with two equivalent NCa3Mo trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+, one Mo6+, and one N+2.67- atom to form NCa2MoN tetrahedra that share corners with seven NCaMo3 tetrahedra, a cornercorner with one MoN5 trigonal bipyramid, corners with five equivalent NCa3Mo trigonal pyramids, and an edgeedge with one NCa3Mo trigonal pyramid. The N–N bond length is 1.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTcN3 by Materials Project

CaTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.64 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NCa2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ca2+ and one Tc7+ atom to form distorted NCa3Tc trigonal pyramids that share corners with nine NCaTc3 tetrahedra, corners with two equivalent NCa3Tc trigonal pyramids, edges with two NCaTc3 tetrahedra, and edges with two equivalent NCa3Tc trigonal pyramids. In the second N3- site, N3- is bonded to one Ca2+ and three equivalent Tc7+ atoms to form distorted NCaTc3 tetrahedra that share corners with seven NCaTc3 tetrahedra, corners with four equivalent NCa3Tc trigonal pyramids, edges with two equivalent NCaTc3 tetrahedra, and an edgeedge with one NCa3Tc trigonal pyramid. In the third N3- site, N3- is bonded to two equivalent Ca2+, one Tc7+, and one N3- atom to form distorted NCa2TcN tetrahedra that share corners with seven NCaTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NCa3Tc trigonal pyramids, and an edgeedge with one NCa3Tc trigonal pyramid. The N–N bond length is 1.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.46 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with four equivalent ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.48 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four ZnO4 tetrahedra and edges with six InO6 octahedra. There are four shorter (2.23 Å) and two longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.05–2.48 Å. In the third In3+ site, In3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.79 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five ZnO4 tetrahedra and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with nine OZnIn3 tetrahedra and corners with three OZn3In trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Zn2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with twelve OIn4 tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the sixth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OZn3In trigonal pyramids. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OZn3In trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti2O5 by Materials Project

Mg2Ti2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.31 Å. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OMg2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OMg2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Zn2O5 by Materials Project

Ti2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the fourth Ti3+ site, Ti3+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.59 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.60 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ti3+ and four Zn2+ atoms to form distorted OTi2Zn4 octahedra that share corners with twelve OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with six OTi2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the fourth O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. In the fifth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the sixth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the seventh O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. In the eighth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth O2- site, O2- is bonded to two Ti3+ and four Zn2+ atoms to form distorted OTi2Zn4 octahedra that share corners with twelve OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with six OTi2Zn2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Cu2O5 by Materials Project

Cu2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and four Zn2+ atoms to form distorted OZn4Cu2 octahedra that share corners with eight OZn2Cu2 tetrahedra, corners with four OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two OZn2Cu2 tetrahedra, and edges with four OZn2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the third O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the fifth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn2O5 by Materials Project

Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.48 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg4Mn2 octahedra that share corners with eight equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and edges with four equivalent OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form OMg2Mn2 tetrahedra that share corners with four equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, an edgeedge with one OMg4Mn2 octahedra, and edges with two equivalent OMg2Mn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–65°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and an edgeedge with one OMg2Mn2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co2O5 by Materials Project

Mg2Co2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two Co3+ atoms to form OMg4Co2 octahedra that share corners with twelve OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with six OMg2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form OMg2Co2 tetrahedra that share corners with four equivalent OMg4Co2 octahedra, corners with eight OMg2Co2 tetrahedra, an edgeedge with one OMg4Co2 octahedra, and edges with two equivalent OMg2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 14–64°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form OMg2Co2 tetrahedra that share corners with four equivalent OMg4Co2 octahedra, corners with eight OMg2Co2 tetrahedra, an edgeedge with one OMg4Co2 octahedra, and edges with two equivalent OMg2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 15–64°. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Co3+ atoms to form distorted OMg2Co2 tetrahedra that share corners with two equivalent OMg4Co2 octahedra, corners with six OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with three OMg2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Co3+ atoms to form distorted OMg2Co2 tetrahedra that share corners with two equivalent OMg4Co2 octahedra, corners with six OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with three OMg2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe2O5 by Materials Project

Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg4Fe2 octahedra that share corners with twelve OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with six OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg2Fe2 tetrahedra that share corners with four equivalent OMg4Fe2 octahedra, corners with eight OMg2Fe2 tetrahedra, an edgeedge with one OMg4Fe2 octahedra, and edges with two equivalent OMg2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg4Fe2 octahedra, corners with six OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with three OMg2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Zn2O5 by Materials Project

Mn2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mn3+ and four equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Zn2O5 by Materials Project

V2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.34 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.64 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YBiO5 by Materials Project

Ca2YBiO5 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–83°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 68–85°. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Y–O bond distances ranging from 2.18–2.31 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Y–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YWO5 by Materials Project

Ca2YWO5 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Y–O bond distances ranging from 2.13–2.22 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of W–O bond distances ranging from 2.16–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YW trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗