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DOE OSTI2020

Materials Data on NbIO2 by Materials Project

NbO2I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbO2I sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–I bond lengths are 2.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ and one I1- atom. The O–I bond length is 3.02 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SeCl2O3 by Materials Project

Zn2SeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2SeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. There are one shorter (2.46 Å) and one longer (2.87 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Zn–O bond lengths. There are one shorter (2.22 Å) and one longer (2.25 Å) Zn–Cl bond lengths. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.43 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.20–1.82 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.41–2.36 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.45–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2TeBr2O3 by Materials Project

Zn2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 square pyramids that share corners with two equivalent ZnBrO4 square pyramids and corners with three equivalent ZnBr2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. The Zn–Br bond length is 2.53 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Br1- atoms to form distorted corner-sharing ZnBr2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.37 Å) and one longer (2.45 Å) Zn–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTeClO3 by Materials Project

SbTeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbTeO3Cl sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are two shorter (2.03 Å) and one longer (2.07 Å) Sb–O bond lengths. The Sb–Cl bond length is 2.99 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. Both Te–Cl bond lengths are 3.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to one Sb3+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPbBrO by Materials Project

AgBrPbO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one AgBr sheet oriented in the (0, 0, 1) direction and one PbO sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag1+ is bonded to five equivalent Br1- atoms to form a mixture of corner and edge-sharing AgBr5 square pyramids. There are four shorter (2.86 Å) and one longer (2.94 Å) Ag–Br bond lengths. Br1- is bonded to five equivalent Ag1+ atoms to form a mixture of corner and edge-sharing BrAg5 square pyramids. In the PbO sheet, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

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Materials Data on Li2TeO3 by Materials Project

Li2TeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li2TeO3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OLi3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2BrO3 by Materials Project

CuSb2O3Br crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.47 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.48 Å) Cu–Br bond lengths. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.10 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.50 Å. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.09 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Br bond lengths. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 Å) Sb–O bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiO by Materials Project

KLiO crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two KLiO sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–O bond lengths. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. O2- is bonded in a 3-coordinate geometry to four equivalent K1+ and three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnS by Materials Project

SnS crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnS sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing SnS5 square pyramids. There are one shorter (2.60 Å) and four longer (2.92 Å) Sn–S bond lengths. S2- is bonded to five equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScIO by Materials Project

ScOI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ScOI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four O2- and three I1- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Sc–O bond lengths. There are one shorter (2.91 Å) and two longer (3.29 Å) Sc–I bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.93 Å) and two longer (3.27 Å) Sc–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.34 Å. In the second O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Sc3+ and two O2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs4BrO6 by Materials Project

NaAs4O6Br crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAs4O6Br sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.57–2.80 Å. The Na–Br bond length is 3.25 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.87 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Br1- is bonded in a 1-coordinate geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Lu–S bond lengths are 2.45 Å. There are two shorter (2.93 Å) and two longer (3.10 Å) Lu–Br bond lengths. S2- is bonded in a water-like geometry to two equivalent Lu3+ atoms. Br1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing BrLu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCoTe2 by Materials Project

NbCoTe2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two NbCoTe2 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Nb–Te bond lengths. Co2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Co–Te bond distances ranging from 2.55–2.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgCN3O2 by Materials Project

AgCN3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two AgCN3O2 sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 7-coordinate geometry to two N+0.33- and one O2- atom. There are one shorter (2.16 Å) and one longer (2.24 Å) Ag–N bond lengths. The Ag–O bond length is 2.58 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag1+, one C4+, and one N+0.33- atom. The N–N bond length is 1.38 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O3 by Materials Project

Sb2O3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Sb2O3 sheet oriented in the (0, 1, 0) direction. Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPb6BrO7 by Materials Project

LaPb6O7Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaPb6O7Br sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.63 Å) La–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.33 Å) Pb–O bond lengths. Both Pb–Br bond lengths are 3.39 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of edge and corner-sharing OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLaPb3 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Pb2+ atoms. Br1- is bonded in a distorted square co-planar geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CrAgS2 by Materials Project

AgCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.27 Å) and three longer (2.28 Å) Cr–S bond lengths. Ag1+ is bonded in a distorted single-bond geometry to one S2- atom. The Ag–S bond length is 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms.

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